4-[(3-methyl-2-propan-2-ylbutyl)amino]-1H-pyrimidin-6-one

C12H21N3O — CID 136750479

IUPAC4-[(3-methyl-2-propan-2-ylbutyl)amino]-1H-pyrimidin-6-one
SMILESCC(C)C(CNc1cc(=O)[nH]cn1)C(C)C
InChIInChI=1S/C12H21N3O/c1-8(2)10(9(3)4)6-13-11-5-12(16)15-7-14-11/h5,7-10H,6H2,1-4H3,(H2,13,14,15,16)
InChIKeyCIEADOYKGVMAQK-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.11
Rot. Bonds5

About 4-[(3-methyl-2-propan-2-ylbutyl)amino]-1H-pyrimidin-6-one

4-[(3-methyl-2-propan-2-ylbutyl)amino]-1H-pyrimidin-6-one (PubChem CID 136750479) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 4-[(3-methyl-2-propan-2-ylbutyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3-methyl-2-propan-2-ylbutyl)amino]-1H-pyrimidin-6-one
PubChem CID136750479
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name4-[(3-methyl-2-propan-2-ylbutyl)amino]-1H-pyrimidin-6-one
SMILESCC(C)C(CNc1cc(=O)[nH]cn1)C(C)C
InChIInChI=1S/C12H21N3O/c1-8(2)10(9(3)4)6-13-11-5-12(16)15-7-14-11/h5,7-10H,6H2,1-4H3,(H2,13,14,15,16)
InChIKeyCIEADOYKGVMAQK-UHFFFAOYSA-N
XLogP2.11
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-methylpropylamino)-1H-pyrimidin-6-one
CID 136738480
4-(3,4-dimethylpyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136454963
4-[butyl(methyl)amino]-1H-pyrimidin-6-one
CID 136650100
4-(pentylamino)-1H-pyrimidin-6-one
CID 136955957
4-(3-methylbutylamino)-1H-pyrimidin-6-one
CID 136955962
4-(4-methylpentylamino)-1H-pyrimidin-6-one
CID 136956261
4-(3-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136957371
4-[methyl(2-methylpropyl)amino]-1H-pyrimidin-6-one
CID 136957461
2-(4-methylpentylamino)-1H-pyrimidin-6-one
CID 156186409
4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]-1H-pyrimidin-6-one
CID 159090684
4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]-1H-pyrimidin-6-one;methane
CID 160966104
2-(2-ethylpentylamino)-1H-pyrimidin-6-one
CID 121216565

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-2-propan-2-ylbutyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3-methyl-2-propan-2-ylbutyl)amino]-1H-pyrimidin-6-one (CID 136750479) is 4-[(3-methyl-2-propan-2-ylbutyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3-methyl-2-propan-2-ylbutyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3-methyl-2-propan-2-ylbutyl)amino]-1H-pyrimidin-6-one is CC(C)C(CNc1cc(=O)[nH]cn1)C(C)C.
What is the InChIKey of 4-[(3-methyl-2-propan-2-ylbutyl)amino]-1H-pyrimidin-6-one?
The InChIKey is CIEADOYKGVMAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-8(2)10(9(3)4)6-13-11-5-12(16)15-7-14-11/h5,7-10H,6H2,1-4H3,(H2,13,14,15,16).
What are the key properties of 4-[(3-methyl-2-propan-2-ylbutyl)amino]-1H-pyrimidin-6-one?
4-[(3-methyl-2-propan-2-ylbutyl)amino]-1H-pyrimidin-6-one has a molecular weight of 223.32 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-2-propan-2-ylbutyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136750479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).