1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea

C22H27ClN6O — CID 158359972

IUPAC1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea
SMILESCc1cc(NCCCN(C)C)nc(NC(=O)Nc2ccc3cc(Cl)c(C)cc3c2)n1
InChIInChI=1S/C22H27ClN6O/c1-14-10-17-12-18(7-6-16(17)13-19(14)23)26-22(30)28-21-25-15(2)11-20(27-21)24-8-5-9-29(3)4/h6-7,10-13H,5,8-9H2,1-4H3,(H3,24,25,26,27,28,30)
InChIKeyRLLSZPSYXICFNK-UHFFFAOYSA-N
MW426.95 g/mol
LogP4.91
Rot. Bonds7

About 1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea

1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea (PubChem CID 158359972) has the molecular formula C22H27ClN6O and a molecular weight of 426.95 g/mol. Its IUPAC name is 1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea.

Molecular Properties

Compound Name1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea
PubChem CID158359972
Molecular FormulaC22H27ClN6O
Molecular Weight426.95 g/mol
Exact Mass426.19
IUPAC Name1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea
SMILESCc1cc(NCCCN(C)C)nc(NC(=O)Nc2ccc3cc(Cl)c(C)cc3c2)n1
InChIInChI=1S/C22H27ClN6O/c1-14-10-17-12-18(7-6-16(17)13-19(14)23)26-22(30)28-21-25-15(2)11-20(27-21)24-8-5-9-29(3)4/h6-7,10-13H,5,8-9H2,1-4H3,(H3,24,25,26,27,28,30)
InChIKeyRLLSZPSYXICFNK-UHFFFAOYSA-N
XLogP4.91
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.95
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea?
The IUPAC name of 1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea (CID 158359972) is 1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea.
What is the SMILES notation for 1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea?
The canonical SMILES for 1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea is Cc1cc(NCCCN(C)C)nc(NC(=O)Nc2ccc3cc(Cl)c(C)cc3c2)n1.
What is the InChIKey of 1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea?
The InChIKey is RLLSZPSYXICFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN6O/c1-14-10-17-12-18(7-6-16(17)13-19(14)23)26-22(30)28-21-25-15(2)11-20(27-21)24-8-5-9-29(3)4/h6-7,10-13H,5,8-9H2,1-4H3,(H3,24,25,26,27,28,30).
What are the key properties of 1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea?
1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea has a molecular weight of 426.95 g/mol, XLogP of 4.91, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea is sourced from PubChem (CID 158359972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).