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

C24H27N5O2 — CID 71078650

IUPAC2-[9,10-dimethyl-2-(2-methylphenyl)imino-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea
SMILESCc1cc2c(cc1C)-c1c/c(=N\c3ccccc3C)n(CCNC(N)=O)c(=O)n1CC2
InChIInChI=1S/C24H27N5O2/c1-15-6-4-5-7-20(15)27-22-14-21-19-13-17(3)16(2)12-18(19)8-10-28(21)24(31)29(22)11-9-26-23(25)30/h4-7,12-14H,8-11H2,1-3H3,(H3,25,26,30)/b27-22+
InChIKeyOMRAGFNCCDBTAE-HPNDGRJYSA-N
MW417.51 g/mol
LogP2.70
Rot. Bonds4

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

2-[9,10-dimethyl-2-(2-methylphenyl)imino-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea (PubChem CID 71078650) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-[9,10-dimethyl-2-(2-methylphenyl)imino-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea.

Molecular Properties

Compound Name2-[9,10-dimethyl-2-(2-methylphenyl)imino-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea
PubChem CID71078650
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name2-[9,10-dimethyl-2-(2-methylphenyl)imino-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea
SMILESCc1cc2c(cc1C)-c1c/c(=N\c3ccccc3C)n(CCNC(N)=O)c(=O)n1CC2
InChIInChI=1S/C24H27N5O2/c1-15-6-4-5-7-20(15)27-22-14-21-19-13-17(3)16(2)12-18(19)8-10-28(21)24(31)29(22)11-9-26-23(25)30/h4-7,12-14H,8-11H2,1-3H3,(H3,25,26,30)/b27-22+
InChIKeyOMRAGFNCCDBTAE-HPNDGRJYSA-N
XLogP2.70
TPSA94.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[9,10-dimethyl-2-(2-methylphenyl)imino-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea?
The IUPAC name of 2-[9,10-dimethyl-2-(2-methylphenyl)imino-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea (CID 71078650) is 2-[9,10-dimethyl-2-(2-methylphenyl)imino-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea.
What is the SMILES notation for 2-[9,10-dimethyl-2-(2-methylphenyl)imino-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea?
The canonical SMILES for 2-[9,10-dimethyl-2-(2-methylphenyl)imino-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea is Cc1cc2c(cc1C)-c1c/c(=N\c3ccccc3C)n(CCNC(N)=O)c(=O)n1CC2.
What is the InChIKey of 2-[9,10-dimethyl-2-(2-methylphenyl)imino-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea?
The InChIKey is OMRAGFNCCDBTAE-HPNDGRJYSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-15-6-4-5-7-20(15)27-22-14-21-19-13-17(3)16(2)12-18(19)8-10-28(21)24(31)29(22)11-9-26-23(25)30/h4-7,12-14H,8-11H2,1-3H3,(H3,25,26,30)/b27-22+.
What are the key properties of 2-[9,10-dimethyl-2-(2-methylphenyl)imino-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea?
2-[9,10-dimethyl-2-(2-methylphenyl)imino-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea has a molecular weight of 417.51 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9,10-dimethyl-2-(2-methylphenyl)imino-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea is sourced from PubChem (CID 71078650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).