8-methyl-2-(4-piperazin-1-ylanilino)-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one

C17H21N7O — CID 142733067

IUPAC8-methyl-2-(4-piperazin-1-ylanilino)-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one
SMILESCN1CNC(=O)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc21
InChIInChI=1S/C17H21N7O/c1-23-11-20-16(25)14-10-19-17(22-15(14)23)21-12-2-4-13(5-3-12)24-8-6-18-7-9-24/h2-5,10,18H,6-9,11H2,1H3,(H,20,25)(H,19,21,22)
InChIKeyCFUYVGXINRLCBZ-UHFFFAOYSA-N
MW339.40 g/mol
LogP0.77
Rot. Bonds3

About 8-methyl-2-(4-piperazin-1-ylanilino)-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one

8-methyl-2-(4-piperazin-1-ylanilino)-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one (PubChem CID 142733067) has the molecular formula C17H21N7O and a molecular weight of 339.40 g/mol. Its IUPAC name is 8-methyl-2-(4-piperazin-1-ylanilino)-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one.

Molecular Properties

Compound Name8-methyl-2-(4-piperazin-1-ylanilino)-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one
PubChem CID142733067
Molecular FormulaC17H21N7O
Molecular Weight339.40 g/mol
Exact Mass339.18
IUPAC Name8-methyl-2-(4-piperazin-1-ylanilino)-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one
SMILESCN1CNC(=O)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc21
InChIInChI=1S/C17H21N7O/c1-23-11-20-16(25)14-10-19-17(22-15(14)23)21-12-2-4-13(5-3-12)24-8-6-18-7-9-24/h2-5,10,18H,6-9,11H2,1H3,(H,20,25)(H,19,21,22)
InChIKeyCFUYVGXINRLCBZ-UHFFFAOYSA-N
XLogP0.77
TPSA85.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

7-(4-piperazin-1-ylanilino)-3-propan-2-yl-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138530946
3-cyclopropyl-7-(4-piperazin-1-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138531055
7-cyclopentyl-5,5-dimethyl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-6-one
CID 58015854
8-cyclopentyl-2-(4-piperazin-1-ylanilino)-6,8-dihydro-5H-quinazolin-7-one
CID 10135072
N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 82513989
2-(4-piperazin-1-ylanilino)pyrimidine-4-carboxamide
CID 69247814
6-(2,6-dichlorophenyl)-8-ethyl-2-(4-piperazin-1-ylanilino)-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 118189130
3-methyl-2,2-dioxo-N-(4-piperazin-1-ylphenyl)-1-propan-2-ylpyrimido[4,5-c]thiazin-7-amine
CID 10237895
6-(2-chlorophenyl)-8-methyl-2-[4-(3-methylpiperazin-1-yl)anilino]-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 122652846
8-(2-adamantyl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 151718666
9-pentan-3-yl-2-(4-piperazin-1-ylanilino)-7H-purin-8-one
CID 58016031
2-(4-piperazin-1-ylanilino)-8-(9H-xanthen-9-yl)pyrido[2,3-d]pyrimidin-7-one
CID 150363482

Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-(4-piperazin-1-ylanilino)-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one?
The IUPAC name of 8-methyl-2-(4-piperazin-1-ylanilino)-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one (CID 142733067) is 8-methyl-2-(4-piperazin-1-ylanilino)-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one.
What is the SMILES notation for 8-methyl-2-(4-piperazin-1-ylanilino)-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one?
The canonical SMILES for 8-methyl-2-(4-piperazin-1-ylanilino)-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one is CN1CNC(=O)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc21.
What is the InChIKey of 8-methyl-2-(4-piperazin-1-ylanilino)-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one?
The InChIKey is CFUYVGXINRLCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O/c1-23-11-20-16(25)14-10-19-17(22-15(14)23)21-12-2-4-13(5-3-12)24-8-6-18-7-9-24/h2-5,10,18H,6-9,11H2,1H3,(H,20,25)(H,19,21,22).
What are the key properties of 8-methyl-2-(4-piperazin-1-ylanilino)-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one?
8-methyl-2-(4-piperazin-1-ylanilino)-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one has a molecular weight of 339.40 g/mol, XLogP of 0.77, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-(4-piperazin-1-ylanilino)-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 142733067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).