2-(3,5-dichloroanilino)-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-1H-pyrimidin-6-one

C20H20Cl2N6O — CID 135649598

IUPAC2-(3,5-dichloroanilino)-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-1H-pyrimidin-6-one
SMILESCc1nc(N2CCCCC2)ncc1-c1cc(=O)[nH]c(Nc2cc(Cl)cc(Cl)c2)n1
InChIInChI=1S/C20H20Cl2N6O/c1-12-16(11-23-20(24-12)28-5-3-2-4-6-28)17-10-18(29)27-19(26-17)25-15-8-13(21)7-14(22)9-15/h7-11H,2-6H2,1H3,(H2,25,26,27,29)
InChIKeyZZAGVZUWDCNQKG-UHFFFAOYSA-N
MW431.33 g/mol
LogP4.58
Rot. Bonds4

About 2-(3,5-dichloroanilino)-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-1H-pyrimidin-6-one

2-(3,5-dichloroanilino)-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-1H-pyrimidin-6-one (PubChem CID 135649598) has the molecular formula C20H20Cl2N6O and a molecular weight of 431.33 g/mol. Its IUPAC name is 2-(3,5-dichloroanilino)-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3,5-dichloroanilino)-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-1H-pyrimidin-6-one
PubChem CID135649598
Molecular FormulaC20H20Cl2N6O
Molecular Weight431.33 g/mol
Exact Mass430.11
IUPAC Name2-(3,5-dichloroanilino)-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-1H-pyrimidin-6-one
SMILESCc1nc(N2CCCCC2)ncc1-c1cc(=O)[nH]c(Nc2cc(Cl)cc(Cl)c2)n1
InChIInChI=1S/C20H20Cl2N6O/c1-12-16(11-23-20(24-12)28-5-3-2-4-6-28)17-10-18(29)27-19(26-17)25-15-8-13(21)7-14(22)9-15/h7-11H,2-6H2,1H3,(H2,25,26,27,29)
InChIKeyZZAGVZUWDCNQKG-UHFFFAOYSA-N
XLogP4.58
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.33
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-chloroanilino)-4-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)-1H-pyrimidin-6-one
CID 135649558
2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-1H-pyrimidin-6-one
CID 135649614
4-(4-methyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-2-(2-phenylethylamino)-1H-pyrimidin-6-one
CID 135649679
2-(2,3-dimethylanilino)-4-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrimidin-6-one
CID 135649745
2-[(4,7-dimethylquinazolin-2-yl)amino]-4-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)-1H-pyrimidin-6-one
CID 135649578
4-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-2-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 135649753
2-(4,6-dimethylpyrimidin-2-yl)-5-(4-methyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-1H-pyrazol-3-one
CID 66504353
2-(4-chloro-2-fluorophenyl)-5-(4-methyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-1H-pyrazol-3-one
CID 66504416
N-(3,5-dichlorophenyl)-4-methyl-2-(4-methylpiperidin-1-yl)pyrimidine-5-carboxamide
CID 66504114
4-methyl-5-phenyl-2-pyrrolidin-1-ylpyrimidine
CID 171989063
N-(4-hydroxyphenyl)-4-methyl-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 66504155
4-methyl-2-piperidin-1-ylpyrimidine-5-carboxylic acid
CID 16653120

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloroanilino)-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(3,5-dichloroanilino)-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-1H-pyrimidin-6-one (CID 135649598) is 2-(3,5-dichloroanilino)-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3,5-dichloroanilino)-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3,5-dichloroanilino)-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-1H-pyrimidin-6-one is Cc1nc(N2CCCCC2)ncc1-c1cc(=O)[nH]c(Nc2cc(Cl)cc(Cl)c2)n1.
What is the InChIKey of 2-(3,5-dichloroanilino)-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-1H-pyrimidin-6-one?
The InChIKey is ZZAGVZUWDCNQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N6O/c1-12-16(11-23-20(24-12)28-5-3-2-4-6-28)17-10-18(29)27-19(26-17)25-15-8-13(21)7-14(22)9-15/h7-11H,2-6H2,1H3,(H2,25,26,27,29).
What are the key properties of 2-(3,5-dichloroanilino)-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-1H-pyrimidin-6-one?
2-(3,5-dichloroanilino)-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-1H-pyrimidin-6-one has a molecular weight of 431.33 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloroanilino)-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135649598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).