4-[4-[[6-(2-chloro-6-methylphenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]phenyl]-2,5-dimethylpiperazine-1-carboxylic acid

C27H30ClN7O3 — CID 122652796

IUPAC4-[4-[[6-(2-chloro-6-methylphenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]phenyl]-2,5-dimethylpiperazine-1-carboxylic acid
SMILESCc1cccc(Cl)c1N1CN(C)c2nc(Nc3ccc(N4CC(C)N(C(=O)O)CC4C)cc3)ncc2C1=O
InChIInChI=1S/C27H30ClN7O3/c1-16-6-5-7-22(28)23(16)35-15-32(4)24-21(25(35)36)12-29-26(31-24)30-19-8-10-20(11-9-19)33-13-18(3)34(27(37)38)14-17(33)2/h5-12,17-18H,13-15H2,1-4H3,(H,37,38)(H,29,30,31)
InChIKeyPBVUYGIXWSBKDX-UHFFFAOYSA-N
MW536.04 g/mol
LogP4.81
Rot. Bonds4

About 4-[4-[[6-(2-chloro-6-methylphenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]phenyl]-2,5-dimethylpiperazine-1-carboxylic acid

4-[4-[[6-(2-chloro-6-methylphenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]phenyl]-2,5-dimethylpiperazine-1-carboxylic acid (PubChem CID 122652796) has the molecular formula C27H30ClN7O3 and a molecular weight of 536.04 g/mol. Its IUPAC name is 4-[4-[[6-(2-chloro-6-methylphenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]phenyl]-2,5-dimethylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[6-(2-chloro-6-methylphenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]phenyl]-2,5-dimethylpiperazine-1-carboxylic acid
PubChem CID122652796
Molecular FormulaC27H30ClN7O3
Molecular Weight536.04 g/mol
Exact Mass535.21
IUPAC Name4-[4-[[6-(2-chloro-6-methylphenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]phenyl]-2,5-dimethylpiperazine-1-carboxylic acid
SMILESCc1cccc(Cl)c1N1CN(C)c2nc(Nc3ccc(N4CC(C)N(C(=O)O)CC4C)cc3)ncc2C1=O
InChIInChI=1S/C27H30ClN7O3/c1-16-6-5-7-22(28)23(16)35-15-32(4)24-21(25(35)36)12-29-26(31-24)30-19-8-10-20(11-9-19)33-13-18(3)34(27(37)38)14-17(33)2/h5-12,17-18H,13-15H2,1-4H3,(H,37,38)(H,29,30,31)
InChIKeyPBVUYGIXWSBKDX-UHFFFAOYSA-N
XLogP4.81
TPSA105.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.04
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[4-[[6-(2-chloro-6-methylphenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]phenyl]-2,5-dimethylpiperazine-1-carboxylic acid with MolForge

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Related Compounds

6-(2,6-dichlorophenyl)-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 118189161
6-(2,6-dichlorophenyl)-8-methyl-2-(4-methylsulfinylanilino)-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 122652720
tert-butyl 4-[4-[[6-(2,6-dichlorophenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]-2-fluorophenyl]-2,5-dimethylpiperazine-1-carboxylate
CID 122652727
6-(2-chlorophenyl)-2-[4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 118189127
2-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-methylanilino]-6-(2,6-dichlorophenyl)-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 123720534
4-[4-[[6-(2,6-dichlorophenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]-2-fluorophenyl]-2-(hydroxymethyl)piperazine-1-carboxylic acid
CID 122652814
6-(2-chloro-6-methylphenyl)-2-[3-(hydroxymethyl)-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 144866990
6-(2,6-dichlorophenyl)-8-methyl-2-[4-[2-(methylamino)ethoxy]anilino]-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 118189116
6-(2,6-dichlorophenyl)-2-[4-(3,3-dimethylpiperazin-1-yl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 118189136
4-[4-[[6-(2,6-dichlorophenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]-2-methoxyphenyl]piperidine-1-carboxylic acid
CID 118164442
6-(2-chlorophenyl)-8-methyl-2-[4-(3-methylpiperazin-1-yl)anilino]-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 122652846
tert-butyl 4-[4-[[6-(2,6-dichlorophenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]phenoxy]piperidine-1-carboxylate
CID 118164490

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[6-(2-chloro-6-methylphenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]phenyl]-2,5-dimethylpiperazine-1-carboxylic acid?
The IUPAC name of 4-[4-[[6-(2-chloro-6-methylphenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]phenyl]-2,5-dimethylpiperazine-1-carboxylic acid (CID 122652796) is 4-[4-[[6-(2-chloro-6-methylphenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]phenyl]-2,5-dimethylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[[6-(2-chloro-6-methylphenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]phenyl]-2,5-dimethylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-[[6-(2-chloro-6-methylphenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]phenyl]-2,5-dimethylpiperazine-1-carboxylic acid is Cc1cccc(Cl)c1N1CN(C)c2nc(Nc3ccc(N4CC(C)N(C(=O)O)CC4C)cc3)ncc2C1=O.
What is the InChIKey of 4-[4-[[6-(2-chloro-6-methylphenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]phenyl]-2,5-dimethylpiperazine-1-carboxylic acid?
The InChIKey is PBVUYGIXWSBKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN7O3/c1-16-6-5-7-22(28)23(16)35-15-32(4)24-21(25(35)36)12-29-26(31-24)30-19-8-10-20(11-9-19)33-13-18(3)34(27(37)38)14-17(33)2/h5-12,17-18H,13-15H2,1-4H3,(H,37,38)(H,29,30,31).
What are the key properties of 4-[4-[[6-(2-chloro-6-methylphenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]phenyl]-2,5-dimethylpiperazine-1-carboxylic acid?
4-[4-[[6-(2-chloro-6-methylphenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]phenyl]-2,5-dimethylpiperazine-1-carboxylic acid has a molecular weight of 536.04 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[6-(2-chloro-6-methylphenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]phenyl]-2,5-dimethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 122652796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).