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

C28H35N5O2 — CID 71078651

IUPAC4-[9,10-dimethyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]butylurea
SMILESCc1cc(C)c(/N=c2\cc3n(c(=O)n2CCCCNC(N)=O)CCc2cc(C)c(C)cc2-3)c(C)c1
InChIInChI=1S/C28H35N5O2/c1-17-12-20(4)26(21(5)13-17)31-25-16-24-23-15-19(3)18(2)14-22(23)8-11-32(24)28(35)33(25)10-7-6-9-30-27(29)34/h12-16H,6-11H2,1-5H3,(H3,29,30,34)/b31-25+
InChIKeyXMLIHWOHDJSPCD-QCKNELIISA-N
MW473.62 g/mol
LogP4.10
Rot. Bonds6

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

4-[9,10-dimethyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]butylurea (PubChem CID 71078651) has the molecular formula C28H35N5O2 and a molecular weight of 473.62 g/mol. Its IUPAC name is 4-[9,10-dimethyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]butylurea.

Molecular Properties

Compound Name4-[9,10-dimethyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]butylurea
PubChem CID71078651
Molecular FormulaC28H35N5O2
Molecular Weight473.62 g/mol
Exact Mass473.28
IUPAC Name4-[9,10-dimethyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]butylurea
SMILESCc1cc(C)c(/N=c2\cc3n(c(=O)n2CCCCNC(N)=O)CCc2cc(C)c(C)cc2-3)c(C)c1
InChIInChI=1S/C28H35N5O2/c1-17-12-20(4)26(21(5)13-17)31-25-16-24-23-15-19(3)18(2)14-22(23)8-11-32(24)28(35)33(25)10-7-6-9-30-27(29)34/h12-16H,6-11H2,1-5H3,(H3,29,30,34)/b31-25+
InChIKeyXMLIHWOHDJSPCD-QCKNELIISA-N
XLogP4.10
TPSA94.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 54.10
H-Bond Donors ≤ 52
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 4-[9,10-dimethyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]butylurea?
The IUPAC name of 4-[9,10-dimethyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]butylurea (CID 71078651) is 4-[9,10-dimethyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]butylurea.
What is the SMILES notation for 4-[9,10-dimethyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]butylurea?
The canonical SMILES for 4-[9,10-dimethyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]butylurea is Cc1cc(C)c(/N=c2\cc3n(c(=O)n2CCCCNC(N)=O)CCc2cc(C)c(C)cc2-3)c(C)c1.
What is the InChIKey of 4-[9,10-dimethyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]butylurea?
The InChIKey is XMLIHWOHDJSPCD-QCKNELIISA-N. The full InChI is InChI=1S/C28H35N5O2/c1-17-12-20(4)26(21(5)13-17)31-25-16-24-23-15-19(3)18(2)14-22(23)8-11-32(24)28(35)33(25)10-7-6-9-30-27(29)34/h12-16H,6-11H2,1-5H3,(H3,29,30,34)/b31-25+.
What are the key properties of 4-[9,10-dimethyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]butylurea?
4-[9,10-dimethyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]butylurea has a molecular weight of 473.62 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9,10-dimethyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]butylurea is sourced from PubChem (CID 71078651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).