4-[N-(3-aminopropyl)anilino]-2-propan-2-yl-1H-pyrimidin-6-one

C16H22N4O — CID 136972446

IUPAC4-[N-(3-aminopropyl)anilino]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(N(CCCN)c2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C16H22N4O/c1-12(2)16-18-14(11-15(21)19-16)20(10-6-9-17)13-7-4-3-5-8-13/h3-5,7-8,11-12H,6,9-10,17H2,1-2H3,(H,18,19,21)
InChIKeyLSANHFJZRJSYGU-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.38
Rot. Bonds6

About 4-[N-(3-aminopropyl)anilino]-2-propan-2-yl-1H-pyrimidin-6-one

4-[N-(3-aminopropyl)anilino]-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 136972446) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 4-[N-(3-aminopropyl)anilino]-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[N-(3-aminopropyl)anilino]-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID136972446
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name4-[N-(3-aminopropyl)anilino]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(N(CCCN)c2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C16H22N4O/c1-12(2)16-18-14(11-15(21)19-16)20(10-6-9-17)13-7-4-3-5-8-13/h3-5,7-8,11-12H,6,9-10,17H2,1-2H3,(H,18,19,21)
InChIKeyLSANHFJZRJSYGU-UHFFFAOYSA-N
XLogP2.38
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-aminopropyl(propan-2-yl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136972556
4-[2-aminoethyl(benzyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136972760
4-[3-aminopropyl(cyclobutyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136827336
4-(N-butylanilino)-2-methyl-1H-pyrimidin-6-one
CID 136957955
3-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanethioamide
CID 137016014
4-[azetidin-3-yl(methyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136978540
N'-(6-ethoxy-2-methylpyrimidin-4-yl)-N'-phenylpropane-1,3-diamine
CID 66333111
3-(N-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)anilino)propanenitrile
CID 136972915
4-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]benzoic acid
CID 136972403
3-[ethyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid
CID 137015758
4-[(1-amino-2-phenylpropan-2-yl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136803043
2-methyl-3-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanethioamide
CID 137016019

Frequently Asked Questions

What is the IUPAC name of 4-[N-(3-aminopropyl)anilino]-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[N-(3-aminopropyl)anilino]-2-propan-2-yl-1H-pyrimidin-6-one (CID 136972446) is 4-[N-(3-aminopropyl)anilino]-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[N-(3-aminopropyl)anilino]-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[N-(3-aminopropyl)anilino]-2-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1nc(N(CCCN)c2ccccc2)cc(=O)[nH]1.
What is the InChIKey of 4-[N-(3-aminopropyl)anilino]-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is LSANHFJZRJSYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-12(2)16-18-14(11-15(21)19-16)20(10-6-9-17)13-7-4-3-5-8-13/h3-5,7-8,11-12H,6,9-10,17H2,1-2H3,(H,18,19,21).
What are the key properties of 4-[N-(3-aminopropyl)anilino]-2-propan-2-yl-1H-pyrimidin-6-one?
4-[N-(3-aminopropyl)anilino]-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 286.38 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-(3-aminopropyl)anilino]-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136972446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).