3-(3-chlorophenyl)-5,8-dimethyl-1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrimido[5,4-b]indole-2,4-dione

C28H22ClN5O3 — CID 22424039

IUPAC3-(3-chlorophenyl)-5,8-dimethyl-1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrimido[5,4-b]indole-2,4-dione
SMILESCc1ccc2c(c1)c1c(c(=O)n(-c3cccc(Cl)c3)c(=O)n1Cc1cc(=O)n3c(C)cccc3n1)n2C
InChIInChI=1S/C28H22ClN5O3/c1-16-10-11-22-21(12-16)25-26(31(22)3)27(36)34(20-8-5-7-18(29)13-20)28(37)32(25)15-19-14-24(35)33-17(2)6-4-9-23(33)30-19/h4-14H,15H2,1-3H3
InChIKeyHFLGTBZXYFWUQD-UHFFFAOYSA-N
MW511.97 g/mol
LogP3.97
Rot. Bonds3

About 3-(3-chlorophenyl)-5,8-dimethyl-1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrimido[5,4-b]indole-2,4-dione

3-(3-chlorophenyl)-5,8-dimethyl-1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrimido[5,4-b]indole-2,4-dione (PubChem CID 22424039) has the molecular formula C28H22ClN5O3 and a molecular weight of 511.97 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-5,8-dimethyl-1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrimido[5,4-b]indole-2,4-dione.

Molecular Properties

Compound Name3-(3-chlorophenyl)-5,8-dimethyl-1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrimido[5,4-b]indole-2,4-dione
PubChem CID22424039
Molecular FormulaC28H22ClN5O3
Molecular Weight511.97 g/mol
Exact Mass511.14
IUPAC Name3-(3-chlorophenyl)-5,8-dimethyl-1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrimido[5,4-b]indole-2,4-dione
SMILESCc1ccc2c(c1)c1c(c(=O)n(-c3cccc(Cl)c3)c(=O)n1Cc1cc(=O)n3c(C)cccc3n1)n2C
InChIInChI=1S/C28H22ClN5O3/c1-16-10-11-22-21(12-16)25-26(31(22)3)27(36)34(20-8-5-7-18(29)13-20)28(37)32(25)15-19-14-24(35)33-17(2)6-4-9-23(33)30-19/h4-14H,15H2,1-3H3
InChIKeyHFLGTBZXYFWUQD-UHFFFAOYSA-N
XLogP3.97
TPSA83.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.97
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-(3-chlorophenyl)-5,8-dimethyl-1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrimido[5,4-b]indole-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-5,8-dimethyl-1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrimido[5,4-b]indole-2,4-dione?
The IUPAC name of 3-(3-chlorophenyl)-5,8-dimethyl-1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrimido[5,4-b]indole-2,4-dione (CID 22424039) is 3-(3-chlorophenyl)-5,8-dimethyl-1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrimido[5,4-b]indole-2,4-dione.
What is the SMILES notation for 3-(3-chlorophenyl)-5,8-dimethyl-1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrimido[5,4-b]indole-2,4-dione?
The canonical SMILES for 3-(3-chlorophenyl)-5,8-dimethyl-1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrimido[5,4-b]indole-2,4-dione is Cc1ccc2c(c1)c1c(c(=O)n(-c3cccc(Cl)c3)c(=O)n1Cc1cc(=O)n3c(C)cccc3n1)n2C.
What is the InChIKey of 3-(3-chlorophenyl)-5,8-dimethyl-1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrimido[5,4-b]indole-2,4-dione?
The InChIKey is HFLGTBZXYFWUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN5O3/c1-16-10-11-22-21(12-16)25-26(31(22)3)27(36)34(20-8-5-7-18(29)13-20)28(37)32(25)15-19-14-24(35)33-17(2)6-4-9-23(33)30-19/h4-14H,15H2,1-3H3.
What are the key properties of 3-(3-chlorophenyl)-5,8-dimethyl-1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrimido[5,4-b]indole-2,4-dione?
3-(3-chlorophenyl)-5,8-dimethyl-1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrimido[5,4-b]indole-2,4-dione has a molecular weight of 511.97 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-5,8-dimethyl-1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrimido[5,4-b]indole-2,4-dione is sourced from PubChem (CID 22424039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).