4-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrimidin-6-one

C17H23N5O — CID 135816303

IUPAC4-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(Nc2ccc(N3CCN(C)CC3)cc2)n1
InChIInChI=1S/C17H23N5O/c1-3-13-12-16(23)20-17(18-13)19-14-4-6-15(7-5-14)22-10-8-21(2)9-11-22/h4-7,12H,3,8-11H2,1-2H3,(H2,18,19,20,23)
InChIKeyPACNHFCSZOEZHS-UHFFFAOYSA-N
MW313.41 g/mol
LogP1.83
Rot. Bonds4

About 4-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrimidin-6-one

4-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrimidin-6-one (PubChem CID 135816303) has the molecular formula C17H23N5O and a molecular weight of 313.41 g/mol. Its IUPAC name is 4-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrimidin-6-one
PubChem CID135816303
Molecular FormulaC17H23N5O
Molecular Weight313.41 g/mol
Exact Mass313.19
IUPAC Name4-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(Nc2ccc(N3CCN(C)CC3)cc2)n1
InChIInChI=1S/C17H23N5O/c1-3-13-12-16(23)20-17(18-13)19-14-4-6-15(7-5-14)22-10-8-21(2)9-11-22/h4-7,12H,3,8-11H2,1-2H3,(H2,18,19,20,23)
InChIKeyPACNHFCSZOEZHS-UHFFFAOYSA-N
XLogP1.83
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(Methylanilino)-4-pyrimidinol
CID 824717
2-(4-(4-Chlorophenyl)-1-piperazinyl)-5,6-dimethyl-4(3H)-pyrimidinone
CID 135491366
6-Amino-2-(4-phenyl-1-piperazinyl)-4-pyrimidinol
CID 135400065
4-Quinazolinol, 5,6,7,8-tetrahydro-2-(4-phenyl-1-piperazinyl)-
CID 135417551
N-(1,6-Dihydro-4-methyl-6-oxo-2-pyrimidinyl)-N'-phenylguanidine
CID 135495567
2-N-Anilino-4-hydroxy-6-methylpyrimidine
CID 135416215
2-{[4-(dimethylamino)phenyl]amino}-6-methyl-4(3H)-pyrimidinone
CID 135459603
5-Ethyl-2-[4-(2-fluoro-phenyl)-piperazin-1-yl]-6-methyl-3H-pyrimidin-4-one
CID 135477410
2-[4-(4-chlorophenyl)piperazin-1-yl]-5-ethyl-6-methylpyrimidin-4(3H)-one
CID 135491328
2-amino-4-methyl-5-[4-(4-nitrophenyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 135554968
3,5,6,7-Tetrahydro-2-(4-phenyl-1-piperazinyl)-4H-cyclopentapyrimidin-4-one
CID 135500938
N-[4-(4-acetylpiperazin-1-yl)phenyl]guanidine
CID 45496564

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrimidin-6-one?
The IUPAC name of 4-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrimidin-6-one (CID 135816303) is 4-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrimidin-6-one is CCc1cc(=O)[nH]c(Nc2ccc(N3CCN(C)CC3)cc2)n1.
What is the InChIKey of 4-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrimidin-6-one?
The InChIKey is PACNHFCSZOEZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O/c1-3-13-12-16(23)20-17(18-13)19-14-4-6-15(7-5-14)22-10-8-21(2)9-11-22/h4-7,12H,3,8-11H2,1-2H3,(H2,18,19,20,23).
What are the key properties of 4-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrimidin-6-one?
4-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrimidin-6-one has a molecular weight of 313.41 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrimidin-6-one is sourced from PubChem (CID 135816303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).