4-[2-aminoethyl(benzyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one

C16H22N4O — CID 136972760

IUPAC4-[2-aminoethyl(benzyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(N(CCN)Cc2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C16H22N4O/c1-12(2)16-18-14(10-15(21)19-16)20(9-8-17)11-13-6-4-3-5-7-13/h3-7,10,12H,8-9,11,17H2,1-2H3,(H,18,19,21)
InChIKeyXTLUUZDBEONOFF-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.86
Rot. Bonds6

About 4-[2-aminoethyl(benzyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one

4-[2-aminoethyl(benzyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 136972760) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 4-[2-aminoethyl(benzyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-aminoethyl(benzyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID136972760
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name4-[2-aminoethyl(benzyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(N(CCN)Cc2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C16H22N4O/c1-12(2)16-18-14(10-15(21)19-16)20(9-8-17)11-13-6-4-3-5-7-13/h3-7,10,12H,8-9,11,17H2,1-2H3,(H,18,19,21)
InChIKeyXTLUUZDBEONOFF-UHFFFAOYSA-N
XLogP1.86
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 ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[N-(3-aminopropyl)anilino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136972446
3-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanethioamide
CID 137016014
4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136737796
4-[bis(2-aminoethyl)amino]-2-ethyl-1H-pyrimidin-6-one
CID 137008122
2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-prop-2-ynylamino]acetic acid
CID 136959248
4-[cyclopropylmethyl(methyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 137009222
4-[methyl(3,3,3-trifluoropropyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136990017
4-[azetidin-3-yl(methyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136978540
N'-benzyl-N'-(5-bromo-4-methyl-2-pyridinyl)ethane-1,2-diamine
CID 114868985
4-[(1-amino-2-phenylpropan-2-yl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136803043
N'-benzyl-N'-(2,5-dimethylphenyl)ethane-1,2-diamine
CID 39357128
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-[2-aminoethyl(benzyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-aminoethyl(benzyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one (CID 136972760) is 4-[2-aminoethyl(benzyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-aminoethyl(benzyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-aminoethyl(benzyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1nc(N(CCN)Cc2ccccc2)cc(=O)[nH]1.
What is the InChIKey of 4-[2-aminoethyl(benzyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is XTLUUZDBEONOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-12(2)16-18-14(10-15(21)19-16)20(9-8-17)11-13-6-4-3-5-7-13/h3-7,10,12H,8-9,11,17H2,1-2H3,(H,18,19,21).
What are the key properties of 4-[2-aminoethyl(benzyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one?
4-[2-aminoethyl(benzyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 286.38 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-aminoethyl(benzyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136972760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).