6-(2-chlorophenyl)-2-[4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one

C25H28ClN7O — CID 118189127

IUPAC6-(2-chlorophenyl)-2-[4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
SMILESC[C@@H]1CN[C@@H](C)CN1c1ccc(Nc2ncc3c(n2)N(C)CN(c2ccccc2Cl)C3=O)cc1
InChIInChI=1S/C25H28ClN7O/c1-16-14-32(17(2)12-27-16)19-10-8-18(9-11-19)29-25-28-13-20-23(30-25)31(3)15-33(24(20)34)22-7-5-4-6-21(22)26/h4-11,13,16-17,27H,12,14-15H2,1-3H3,(H,28,29,30)/t16-,17+/m0/s1
InChIKeyPERJRGDWNPTLCF-DLBZAZTESA-N
MW478.00 g/mol
LogP4.11
Rot. Bonds4

About 6-(2-chlorophenyl)-2-[4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one

6-(2-chlorophenyl)-2-[4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one (PubChem CID 118189127) has the molecular formula C25H28ClN7O and a molecular weight of 478.00 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-2-[4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one.

Molecular Properties

Compound Name6-(2-chlorophenyl)-2-[4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
PubChem CID118189127
Molecular FormulaC25H28ClN7O
Molecular Weight478.00 g/mol
Exact Mass477.20
IUPAC Name6-(2-chlorophenyl)-2-[4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
SMILESC[C@@H]1CN[C@@H](C)CN1c1ccc(Nc2ncc3c(n2)N(C)CN(c2ccccc2Cl)C3=O)cc1
InChIInChI=1S/C25H28ClN7O/c1-16-14-32(17(2)12-27-16)19-10-8-18(9-11-19)29-25-28-13-20-23(30-25)31(3)15-33(24(20)34)22-7-5-4-6-21(22)26/h4-11,13,16-17,27H,12,14-15H2,1-3H3,(H,28,29,30)/t16-,17+/m0/s1
InChIKeyPERJRGDWNPTLCF-DLBZAZTESA-N
XLogP4.11
TPSA76.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.00
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-(2-chlorophenyl)-8-methyl-2-[4-(3-methylpiperazin-1-yl)anilino]-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 122652846
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-chlorophenyl)-2-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-methoxyanilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 123836944
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
6-(2,6-dichlorophenyl)-8-methyl-2-(4-methylsulfinylanilino)-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 122652720
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
6-(2,6-dichlorophenyl)-2-[3-(methoxymethyl)-4-(3-methylpiperazin-1-yl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 122652869
6-(2,6-dichlorophenyl)-2-[4-(3,3-dimethylpiperazin-1-yl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 118189136
6-(2,6-dichlorophenyl)-8-methyl-2-[4-[2-(methylamino)ethoxy]anilino]-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 118189116
6-(2-chlorophenyl)-8-methyl-2-methylsulfanyl-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 118164450
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-(2,6-dichlorophenyl)-8-ethyl-2-(4-piperazin-1-ylanilino)-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 118189130

Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-2-[4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one?
The IUPAC name of 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) is 6-(2-chlorophenyl)-2-[4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one.
What is the SMILES notation for 6-(2-chlorophenyl)-2-[4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one?
The canonical SMILES for 6-(2-chlorophenyl)-2-[4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one is C[C@@H]1CN[C@@H](C)CN1c1ccc(Nc2ncc3c(n2)N(C)CN(c2ccccc2Cl)C3=O)cc1.
What is the InChIKey of 6-(2-chlorophenyl)-2-[4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one?
The InChIKey is PERJRGDWNPTLCF-DLBZAZTESA-N. The full InChI is InChI=1S/C25H28ClN7O/c1-16-14-32(17(2)12-27-16)19-10-8-18(9-11-19)29-25-28-13-20-23(30-25)31(3)15-33(24(20)34)22-7-5-4-6-21(22)26/h4-11,13,16-17,27H,12,14-15H2,1-3H3,(H,28,29,30)/t16-,17+/m0/s1.
What are the key properties of 6-(2-chlorophenyl)-2-[4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one?
6-(2-chlorophenyl)-2-[4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one has a molecular weight of 478.00 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-2-[4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 118189127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).