1-[2-[9,10-dimethyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-3-phenylurea

C32H35N5O2 — CID 71078643

IUPAC1-[2-[9,10-dimethyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-3-phenylurea
SMILESCc1cc(C)c(/N=c2\cc3n(c(=O)n2CCNC(=O)Nc2ccccc2)CCc2cc(C)c(C)cc2-3)c(C)c1
InChIInChI=1S/C32H35N5O2/c1-20-15-23(4)30(24(5)16-20)35-29-19-28-27-18-22(3)21(2)17-25(27)11-13-36(28)32(39)37(29)14-12-33-31(38)34-26-9-7-6-8-10-26/h6-10,15-19H,11-14H2,1-5H3,(H2,33,34,38)/b35-29+
InChIKeyCBPOGNPNEQESJI-OZMGXUMRSA-N
MW521.67 g/mol
LogP5.47
Rot. Bonds5

About 1-[2-[9,10-dimethyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-3-phenylurea

1-[2-[9,10-dimethyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-3-phenylurea (PubChem CID 71078643) has the molecular formula C32H35N5O2 and a molecular weight of 521.67 g/mol. Its IUPAC name is 1-[2-[9,10-dimethyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-3-phenylurea.

Molecular Properties

Compound Name1-[2-[9,10-dimethyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-3-phenylurea
PubChem CID71078643
Molecular FormulaC32H35N5O2
Molecular Weight521.67 g/mol
Exact Mass521.28
IUPAC Name1-[2-[9,10-dimethyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-3-phenylurea
SMILESCc1cc(C)c(/N=c2\cc3n(c(=O)n2CCNC(=O)Nc2ccccc2)CCc2cc(C)c(C)cc2-3)c(C)c1
InChIInChI=1S/C32H35N5O2/c1-20-15-23(4)30(24(5)16-20)35-29-19-28-27-18-22(3)21(2)17-25(27)11-13-36(28)32(39)37(29)14-12-33-31(38)34-26-9-7-6-8-10-26/h6-10,15-19H,11-14H2,1-5H3,(H2,33,34,38)/b35-29+
InChIKeyCBPOGNPNEQESJI-OZMGXUMRSA-N
XLogP5.47
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.67
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[9,10-dimethyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-3-phenylurea?
The IUPAC name of 1-[2-[9,10-dimethyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-3-phenylurea (CID 71078643) is 1-[2-[9,10-dimethyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-3-phenylurea.
What is the SMILES notation for 1-[2-[9,10-dimethyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-3-phenylurea?
The canonical SMILES for 1-[2-[9,10-dimethyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-3-phenylurea is Cc1cc(C)c(/N=c2\cc3n(c(=O)n2CCNC(=O)Nc2ccccc2)CCc2cc(C)c(C)cc2-3)c(C)c1.
What is the InChIKey of 1-[2-[9,10-dimethyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-3-phenylurea?
The InChIKey is CBPOGNPNEQESJI-OZMGXUMRSA-N. The full InChI is InChI=1S/C32H35N5O2/c1-20-15-23(4)30(24(5)16-20)35-29-19-28-27-18-22(3)21(2)17-25(27)11-13-36(28)32(39)37(29)14-12-33-31(38)34-26-9-7-6-8-10-26/h6-10,15-19H,11-14H2,1-5H3,(H2,33,34,38)/b35-29+.
What are the key properties of 1-[2-[9,10-dimethyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-3-phenylurea?
1-[2-[9,10-dimethyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-3-phenylurea has a molecular weight of 521.67 g/mol, XLogP of 5.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[9,10-dimethyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]-3-phenylurea is sourced from PubChem (CID 71078643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).