3-(aminomethylidene)-10-[4-[5-chloro-2-(3-methoxyphenyl)phenyl]-6-oxopyrimidin-1-yl]-6-methyl-2-methylimino-4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one

C33H33ClN6O3 — CID 174003817

IUPAC3-(aminomethylidene)-10-[4-[5-chloro-2-(3-methoxyphenyl)phenyl]-6-oxopyrimidin-1-yl]-6-methyl-2-methylimino-4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one
SMILESC/N=C1/C(=CN)NC(=O)C(C)CCCC(n2cnc(-c3cc(Cl)ccc3-c3cccc(OC)c3)cc2=O)c2cc1ccn2
InChIInChI=1S/C33H33ClN6O3/c1-20-6-4-9-30(28-15-22(12-13-37-28)32(36-2)29(18-35)39-33(20)42)40-19-38-27(17-31(40)41)26-16-23(34)10-11-25(26)21-7-5-8-24(14-21)43-3/h5,7-8,10-20,30H,4,6,9,35H2,1-3H3,(H,39,42)/b29-18?,36-32+
InChIKeyDFLRWFPUWLGNGE-IFUYKEJLSA-N
MW597.12 g/mol
LogP5.38
Rot. Bonds4

About 3-(aminomethylidene)-10-[4-[5-chloro-2-(3-methoxyphenyl)phenyl]-6-oxopyrimidin-1-yl]-6-methyl-2-methylimino-4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one

3-(aminomethylidene)-10-[4-[5-chloro-2-(3-methoxyphenyl)phenyl]-6-oxopyrimidin-1-yl]-6-methyl-2-methylimino-4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one (PubChem CID 174003817) has the molecular formula C33H33ClN6O3 and a molecular weight of 597.12 g/mol. Its IUPAC name is 3-(aminomethylidene)-10-[4-[5-chloro-2-(3-methoxyphenyl)phenyl]-6-oxopyrimidin-1-yl]-6-methyl-2-methylimino-4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one.

Molecular Properties

Compound Name3-(aminomethylidene)-10-[4-[5-chloro-2-(3-methoxyphenyl)phenyl]-6-oxopyrimidin-1-yl]-6-methyl-2-methylimino-4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one
PubChem CID174003817
Molecular FormulaC33H33ClN6O3
Molecular Weight597.12 g/mol
Exact Mass596.23
IUPAC Name3-(aminomethylidene)-10-[4-[5-chloro-2-(3-methoxyphenyl)phenyl]-6-oxopyrimidin-1-yl]-6-methyl-2-methylimino-4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one
SMILESC/N=C1/C(=CN)NC(=O)C(C)CCCC(n2cnc(-c3cc(Cl)ccc3-c3cccc(OC)c3)cc2=O)c2cc1ccn2
InChIInChI=1S/C33H33ClN6O3/c1-20-6-4-9-30(28-15-22(12-13-37-28)32(36-2)29(18-35)39-33(20)42)40-19-38-27(17-31(40)41)26-16-23(34)10-11-25(26)21-7-5-8-24(14-21)43-3/h5,7-8,10-20,30H,4,6,9,35H2,1-3H3,(H,39,42)/b29-18?,36-32+
InChIKeyDFLRWFPUWLGNGE-IFUYKEJLSA-N
XLogP5.38
TPSA124.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.12
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethylidene)-10-[4-[5-chloro-2-(3-methoxyphenyl)phenyl]-6-oxopyrimidin-1-yl]-6-methyl-2-methylimino-4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one?
The IUPAC name of 3-(aminomethylidene)-10-[4-[5-chloro-2-(3-methoxyphenyl)phenyl]-6-oxopyrimidin-1-yl]-6-methyl-2-methylimino-4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one (CID 174003817) is 3-(aminomethylidene)-10-[4-[5-chloro-2-(3-methoxyphenyl)phenyl]-6-oxopyrimidin-1-yl]-6-methyl-2-methylimino-4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one.
What is the SMILES notation for 3-(aminomethylidene)-10-[4-[5-chloro-2-(3-methoxyphenyl)phenyl]-6-oxopyrimidin-1-yl]-6-methyl-2-methylimino-4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one?
The canonical SMILES for 3-(aminomethylidene)-10-[4-[5-chloro-2-(3-methoxyphenyl)phenyl]-6-oxopyrimidin-1-yl]-6-methyl-2-methylimino-4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one is C/N=C1/C(=CN)NC(=O)C(C)CCCC(n2cnc(-c3cc(Cl)ccc3-c3cccc(OC)c3)cc2=O)c2cc1ccn2.
What is the InChIKey of 3-(aminomethylidene)-10-[4-[5-chloro-2-(3-methoxyphenyl)phenyl]-6-oxopyrimidin-1-yl]-6-methyl-2-methylimino-4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one?
The InChIKey is DFLRWFPUWLGNGE-IFUYKEJLSA-N. The full InChI is InChI=1S/C33H33ClN6O3/c1-20-6-4-9-30(28-15-22(12-13-37-28)32(36-2)29(18-35)39-33(20)42)40-19-38-27(17-31(40)41)26-16-23(34)10-11-25(26)21-7-5-8-24(14-21)43-3/h5,7-8,10-20,30H,4,6,9,35H2,1-3H3,(H,39,42)/b29-18?,36-32+.
What are the key properties of 3-(aminomethylidene)-10-[4-[5-chloro-2-(3-methoxyphenyl)phenyl]-6-oxopyrimidin-1-yl]-6-methyl-2-methylimino-4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one?
3-(aminomethylidene)-10-[4-[5-chloro-2-(3-methoxyphenyl)phenyl]-6-oxopyrimidin-1-yl]-6-methyl-2-methylimino-4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one has a molecular weight of 597.12 g/mol, XLogP of 5.38, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethylidene)-10-[4-[5-chloro-2-(3-methoxyphenyl)phenyl]-6-oxopyrimidin-1-yl]-6-methyl-2-methylimino-4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one is sourced from PubChem (CID 174003817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).