1-[4-(3-aminopropylamino)-6-methylpyrimidin-2-yl]-3-(1H-isoquinolin-2-yl)urea

C18H23N7O — CID 150101123

IUPAC1-[4-(3-aminopropylamino)-6-methylpyrimidin-2-yl]-3-(1H-isoquinolin-2-yl)urea
SMILESCc1cc(NCCCN)nc(NC(=O)NN2C=Cc3ccccc3C2)n1
InChIInChI=1S/C18H23N7O/c1-13-11-16(20-9-4-8-19)22-17(21-13)23-18(26)24-25-10-7-14-5-2-3-6-15(14)12-25/h2-3,5-7,10-11H,4,8-9,12,19H2,1H3,(H3,20,21,22,23,24,26)
InChIKeyDVGRDNAAFUYMAW-UHFFFAOYSA-N
MW353.43 g/mol
LogP2.07
Rot. Bonds6

About 1-[4-(3-aminopropylamino)-6-methylpyrimidin-2-yl]-3-(1H-isoquinolin-2-yl)urea

1-[4-(3-aminopropylamino)-6-methylpyrimidin-2-yl]-3-(1H-isoquinolin-2-yl)urea (PubChem CID 150101123) has the molecular formula C18H23N7O and a molecular weight of 353.43 g/mol. Its IUPAC name is 1-[4-(3-aminopropylamino)-6-methylpyrimidin-2-yl]-3-(1H-isoquinolin-2-yl)urea.

Molecular Properties

Compound Name1-[4-(3-aminopropylamino)-6-methylpyrimidin-2-yl]-3-(1H-isoquinolin-2-yl)urea
PubChem CID150101123
Molecular FormulaC18H23N7O
Molecular Weight353.43 g/mol
Exact Mass353.20
IUPAC Name1-[4-(3-aminopropylamino)-6-methylpyrimidin-2-yl]-3-(1H-isoquinolin-2-yl)urea
SMILESCc1cc(NCCCN)nc(NC(=O)NN2C=Cc3ccccc3C2)n1
InChIInChI=1S/C18H23N7O/c1-13-11-16(20-9-4-8-19)22-17(21-13)23-18(26)24-25-10-7-14-5-2-3-6-15(14)12-25/h2-3,5-7,10-11H,4,8-9,12,19H2,1H3,(H3,20,21,22,23,24,26)
InChIKeyDVGRDNAAFUYMAW-UHFFFAOYSA-N
XLogP2.07
TPSA108.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminopropylamino)-6-methylpyrimidin-2-yl]-3-(1H-isoquinolin-2-yl)urea?
The IUPAC name of 1-[4-(3-aminopropylamino)-6-methylpyrimidin-2-yl]-3-(1H-isoquinolin-2-yl)urea (CID 150101123) is 1-[4-(3-aminopropylamino)-6-methylpyrimidin-2-yl]-3-(1H-isoquinolin-2-yl)urea.
What is the SMILES notation for 1-[4-(3-aminopropylamino)-6-methylpyrimidin-2-yl]-3-(1H-isoquinolin-2-yl)urea?
The canonical SMILES for 1-[4-(3-aminopropylamino)-6-methylpyrimidin-2-yl]-3-(1H-isoquinolin-2-yl)urea is Cc1cc(NCCCN)nc(NC(=O)NN2C=Cc3ccccc3C2)n1.
What is the InChIKey of 1-[4-(3-aminopropylamino)-6-methylpyrimidin-2-yl]-3-(1H-isoquinolin-2-yl)urea?
The InChIKey is DVGRDNAAFUYMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O/c1-13-11-16(20-9-4-8-19)22-17(21-13)23-18(26)24-25-10-7-14-5-2-3-6-15(14)12-25/h2-3,5-7,10-11H,4,8-9,12,19H2,1H3,(H3,20,21,22,23,24,26).
What are the key properties of 1-[4-(3-aminopropylamino)-6-methylpyrimidin-2-yl]-3-(1H-isoquinolin-2-yl)urea?
1-[4-(3-aminopropylamino)-6-methylpyrimidin-2-yl]-3-(1H-isoquinolin-2-yl)urea has a molecular weight of 353.43 g/mol, XLogP of 2.07, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminopropylamino)-6-methylpyrimidin-2-yl]-3-(1H-isoquinolin-2-yl)urea is sourced from PubChem (CID 150101123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).