2-[4-[4-(2-methylpropyl)piperazin-1-yl]anilino]-4-propyl-1H-pyrimidin-6-one

C21H31N5O — CID 136779421

IUPAC2-[4-[4-(2-methylpropyl)piperazin-1-yl]anilino]-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(Nc2ccc(N3CCN(CC(C)C)CC3)cc2)n1
InChIInChI=1S/C21H31N5O/c1-4-5-18-14-20(27)24-21(23-18)22-17-6-8-19(9-7-17)26-12-10-25(11-13-26)15-16(2)3/h6-9,14,16H,4-5,10-13,15H2,1-3H3,(H2,22,23,24,27)
InChIKeyUQCCBVCINGPRCT-UHFFFAOYSA-N
MW369.51 g/mol
LogP3.24
Rot. Bonds7

About 2-[4-[4-(2-methylpropyl)piperazin-1-yl]anilino]-4-propyl-1H-pyrimidin-6-one

2-[4-[4-(2-methylpropyl)piperazin-1-yl]anilino]-4-propyl-1H-pyrimidin-6-one (PubChem CID 136779421) has the molecular formula C21H31N5O and a molecular weight of 369.51 g/mol. Its IUPAC name is 2-[4-[4-(2-methylpropyl)piperazin-1-yl]anilino]-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-[4-(2-methylpropyl)piperazin-1-yl]anilino]-4-propyl-1H-pyrimidin-6-one
PubChem CID136779421
Molecular FormulaC21H31N5O
Molecular Weight369.51 g/mol
Exact Mass369.25
IUPAC Name2-[4-[4-(2-methylpropyl)piperazin-1-yl]anilino]-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(Nc2ccc(N3CCN(CC(C)C)CC3)cc2)n1
InChIInChI=1S/C21H31N5O/c1-4-5-18-14-20(27)24-21(23-18)22-17-6-8-19(9-7-17)26-12-10-25(11-13-26)15-16(2)3/h6-9,14,16H,4-5,10-13,15H2,1-3H3,(H2,22,23,24,27)
InChIKeyUQCCBVCINGPRCT-UHFFFAOYSA-N
XLogP3.24
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.24
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-(4-ethylanilino)-4-propyl-1H-pyrimidin-6-one
CID 135506181
2-(naphthalen-2-ylamino)-4-propyl-1H-pyrimidin-6-one
CID 135667332
2-(3-hydroxyanilino)-4-propyl-1H-pyrimidin-6-one
CID 135443968
2-(1,3-benzodioxol-5-ylamino)-4-propyl-1H-pyrimidin-6-one
CID 135764116
4-ethyl-2-[4-(piperidin-1-ylmethyl)anilino]-1H-pyrimidin-6-one
CID 136683576
4-butyl-2-(4-hydroxyanilino)-1H-pyrimidin-6-one
CID 136780144
2-(4-phenylpiperazin-1-yl)-4-propyl-1H-pyrimidin-6-one
CID 135456330
propyl 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)amino]benzoate
CID 135749149
N-[4-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)amino]phenyl]acetamide
CID 136778835
(2R)-N-(4-morpholin-4-ylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135794476
2-(2,5-difluoroanilino)-4-propyl-1H-pyrimidin-6-one
CID 136779303
4-ethyl-2-[4-(trifluoromethyl)anilino]-1H-pyrimidin-6-one
CID 136779267

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-methylpropyl)piperazin-1-yl]anilino]-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-[4-(2-methylpropyl)piperazin-1-yl]anilino]-4-propyl-1H-pyrimidin-6-one (CID 136779421) is 2-[4-[4-(2-methylpropyl)piperazin-1-yl]anilino]-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-[4-(2-methylpropyl)piperazin-1-yl]anilino]-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-[4-(2-methylpropyl)piperazin-1-yl]anilino]-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(Nc2ccc(N3CCN(CC(C)C)CC3)cc2)n1.
What is the InChIKey of 2-[4-[4-(2-methylpropyl)piperazin-1-yl]anilino]-4-propyl-1H-pyrimidin-6-one?
The InChIKey is UQCCBVCINGPRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O/c1-4-5-18-14-20(27)24-21(23-18)22-17-6-8-19(9-7-17)26-12-10-25(11-13-26)15-16(2)3/h6-9,14,16H,4-5,10-13,15H2,1-3H3,(H2,22,23,24,27).
What are the key properties of 2-[4-[4-(2-methylpropyl)piperazin-1-yl]anilino]-4-propyl-1H-pyrimidin-6-one?
2-[4-[4-(2-methylpropyl)piperazin-1-yl]anilino]-4-propyl-1H-pyrimidin-6-one has a molecular weight of 369.51 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-methylpropyl)piperazin-1-yl]anilino]-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136779421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).