1-(4-amino-6-methylpyrimidin-2-yl)-3-(3-methylisoquinolin-6-yl)urea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(methoxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea

C70H77N25O6 — CID 157400461

IUPAC1-(4-amino-6-methylpyrimidin-2-yl)-3-(3-methylisoquinolin-6-yl)urea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(methoxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea
SMILESCONc1cc(C)nc(NC(=O)Nc2ccc3cnc(C)cc3c2)n1.Cc1cc2cc(NC(=O)Nc3nc(C)cc(N)n3)ccc2cn1.Cc1cc2cc(NC(=O)Nc3nc(C)cc(NCCCN(C)C)n3)ccc2cn1.Cc1cc2cc(NC(=O)Nc3nc(C)cc(NO)n3)ccc2cn1
InChIInChI=1S/C21H27N7O.C17H18N6O2.C16H16N6O2.C16H16N6O/c1-14-10-17-12-18(7-6-16(17)13-23-14)25-21(29)27-20-24-15(2)11-19(26-20)22-8-5-9-28(3)4;1-10-6-13-8-14(5-4-12(13)9-18-10)20-17(24)22-16-19-11(2)7-15(21-16)23-25-3;1-9-5-12-7-13(4-3-11(12)8-17-9)19-16(23)21-15-18-10(2)6-14(20-15)22-24;1-9-5-12-7-13(4-3-11(12)8-18-9)20-16(23)22-15-19-10(2)6-14(17)21-15/h6-7,10-13H,5,8-9H2,1-4H3,(H3,22,24,25,26,27,29);4-9H,1-3H3,(H3,19,20,21,22,23,24);3-8,24H,1-2H3,(H3,18,19,20,21,22,23);3-8H,1-2H3,(H4,17,19,20,21,22,23)
InChIKeyBNCBBDQJEFLONS-UHFFFAOYSA-N
MW1364.55 g/mol
LogP12.86
Rot. Bonds16

About 1-(4-amino-6-methylpyrimidin-2-yl)-3-(3-methylisoquinolin-6-yl)urea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(methoxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea

1-(4-amino-6-methylpyrimidin-2-yl)-3-(3-methylisoquinolin-6-yl)urea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(methoxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea (PubChem CID 157400461) has the molecular formula C70H77N25O6 and a molecular weight of 1364.55 g/mol. Its IUPAC name is 1-(4-amino-6-methylpyrimidin-2-yl)-3-(3-methylisoquinolin-6-yl)urea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(methoxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea.

Molecular Properties

Compound Name1-(4-amino-6-methylpyrimidin-2-yl)-3-(3-methylisoquinolin-6-yl)urea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(methoxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea
PubChem CID157400461
Molecular FormulaC70H77N25O6
Molecular Weight1364.55 g/mol
Exact Mass1363.65
IUPAC Name1-(4-amino-6-methylpyrimidin-2-yl)-3-(3-methylisoquinolin-6-yl)urea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(methoxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea
SMILESCONc1cc(C)nc(NC(=O)Nc2ccc3cnc(C)cc3c2)n1.Cc1cc2cc(NC(=O)Nc3nc(C)cc(N)n3)ccc2cn1.Cc1cc2cc(NC(=O)Nc3nc(C)cc(NCCCN(C)C)n3)ccc2cn1.Cc1cc2cc(NC(=O)Nc3nc(C)cc(NO)n3)ccc2cn1
InChIInChI=1S/C21H27N7O.C17H18N6O2.C16H16N6O2.C16H16N6O/c1-14-10-17-12-18(7-6-16(17)13-23-14)25-21(29)27-20-24-15(2)11-19(26-20)22-8-5-9-28(3)4;1-10-6-13-8-14(5-4-12(13)9-18-10)20-17(24)22-16-19-11(2)7-15(21-16)23-25-3;1-9-5-12-7-13(4-3-11(12)8-17-9)19-16(23)21-15-18-10(2)6-14(20-15)22-24;1-9-5-12-7-13(4-3-11(12)8-18-9)20-16(23)22-15-19-10(2)6-14(17)21-15/h6-7,10-13H,5,8-9H2,1-4H3,(H3,22,24,25,26,27,29);4-9H,1-3H3,(H3,19,20,21,22,23,24);3-8,24H,1-2H3,(H3,18,19,20,21,22,23);3-8H,1-2H3,(H4,17,19,20,21,22,23)
InChIKeyBNCBBDQJEFLONS-UHFFFAOYSA-N
XLogP12.86
TPSA414.01 Ų
H-Bond Donors13
H-Bond Acceptors23
Rotatable Bonds16
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001364.55
LogP ≤ 512.86
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(4-amino-6-methylpyrimidin-2-yl)-3-(3-methylisoquinolin-6-yl)urea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(methoxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-6-methylpyrimidin-2-yl)-3-(3-methylisoquinolin-6-yl)urea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(methoxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea?
The IUPAC name of 1-(4-amino-6-methylpyrimidin-2-yl)-3-(3-methylisoquinolin-6-yl)urea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(methoxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea (CID 157400461) is 1-(4-amino-6-methylpyrimidin-2-yl)-3-(3-methylisoquinolin-6-yl)urea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(methoxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea.
What is the SMILES notation for 1-(4-amino-6-methylpyrimidin-2-yl)-3-(3-methylisoquinolin-6-yl)urea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(methoxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea?
The canonical SMILES for 1-(4-amino-6-methylpyrimidin-2-yl)-3-(3-methylisoquinolin-6-yl)urea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(methoxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea is CONc1cc(C)nc(NC(=O)Nc2ccc3cnc(C)cc3c2)n1.Cc1cc2cc(NC(=O)Nc3nc(C)cc(N)n3)ccc2cn1.Cc1cc2cc(NC(=O)Nc3nc(C)cc(NCCCN(C)C)n3)ccc2cn1.Cc1cc2cc(NC(=O)Nc3nc(C)cc(NO)n3)ccc2cn1.
What is the InChIKey of 1-(4-amino-6-methylpyrimidin-2-yl)-3-(3-methylisoquinolin-6-yl)urea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(methoxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea?
The InChIKey is BNCBBDQJEFLONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O.C17H18N6O2.C16H16N6O2.C16H16N6O/c1-14-10-17-12-18(7-6-16(17)13-23-14)25-21(29)27-20-24-15(2)11-19(26-20)22-8-5-9-28(3)4;1-10-6-13-8-14(5-4-12(13)9-18-10)20-17(24)22-16-19-11(2)7-15(21-16)23-25-3;1-9-5-12-7-13(4-3-11(12)8-17-9)19-16(23)21-15-18-10(2)6-14(20-15)22-24;1-9-5-12-7-13(4-3-11(12)8-18-9)20-16(23)22-15-19-10(2)6-14(17)21-15/h6-7,10-13H,5,8-9H2,1-4H3,(H3,22,24,25,26,27,29);4-9H,1-3H3,(H3,19,20,21,22,23,24);3-8,24H,1-2H3,(H3,18,19,20,21,22,23);3-8H,1-2H3,(H4,17,19,20,21,22,23).
What are the key properties of 1-(4-amino-6-methylpyrimidin-2-yl)-3-(3-methylisoquinolin-6-yl)urea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(methoxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea?
1-(4-amino-6-methylpyrimidin-2-yl)-3-(3-methylisoquinolin-6-yl)urea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(methoxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea has a molecular weight of 1364.55 g/mol, XLogP of 12.86, 16 rotatable bonds, 13 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-6-methylpyrimidin-2-yl)-3-(3-methylisoquinolin-6-yl)urea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(methoxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea is sourced from PubChem (CID 157400461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).