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

C26H31N5O2 — CID 71078633

IUPAC2-[9,10-dimethyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea
SMILESCc1cc(C)c(/N=c2\cc3n(c(=O)n2CCNC(N)=O)CCc2cc(C)c(C)cc2-3)c(C)c1
InChIInChI=1S/C26H31N5O2/c1-15-10-18(4)24(19(5)11-15)29-23-14-22-21-13-17(3)16(2)12-20(21)6-8-30(22)26(33)31(23)9-7-28-25(27)32/h10-14H,6-9H2,1-5H3,(H3,27,28,32)/b29-23+
InChIKeyXHHLPFBVMMCNNW-BYNJWEBRSA-N
MW445.57 g/mol
LogP3.32
Rot. Bonds4

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

2-[9,10-dimethyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea (PubChem CID 71078633) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 2-[9,10-dimethyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea.

Molecular Properties

Compound Name2-[9,10-dimethyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea
PubChem CID71078633
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name2-[9,10-dimethyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea
SMILESCc1cc(C)c(/N=c2\cc3n(c(=O)n2CCNC(N)=O)CCc2cc(C)c(C)cc2-3)c(C)c1
InChIInChI=1S/C26H31N5O2/c1-15-10-18(4)24(19(5)11-15)29-23-14-22-21-13-17(3)16(2)12-20(21)6-8-30(22)26(33)31(23)9-7-28-25(27)32/h10-14H,6-9H2,1-5H3,(H3,27,28,32)/b29-23+
InChIKeyXHHLPFBVMMCNNW-BYNJWEBRSA-N
XLogP3.32
TPSA94.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.32
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-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea?
The IUPAC name of 2-[9,10-dimethyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea (CID 71078633) is 2-[9,10-dimethyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea.
What is the SMILES notation for 2-[9,10-dimethyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea?
The canonical SMILES for 2-[9,10-dimethyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea is Cc1cc(C)c(/N=c2\cc3n(c(=O)n2CCNC(N)=O)CCc2cc(C)c(C)cc2-3)c(C)c1.
What is the InChIKey of 2-[9,10-dimethyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea?
The InChIKey is XHHLPFBVMMCNNW-BYNJWEBRSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-15-10-18(4)24(19(5)11-15)29-23-14-22-21-13-17(3)16(2)12-20(21)6-8-30(22)26(33)31(23)9-7-28-25(27)32/h10-14H,6-9H2,1-5H3,(H3,27,28,32)/b29-23+.
What are the key properties of 2-[9,10-dimethyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea?
2-[9,10-dimethyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea has a molecular weight of 445.57 g/mol, XLogP of 3.32, 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-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea is sourced from PubChem (CID 71078633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).