4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2-propan-2-yl-1H-pyrimidin-6-one

C12H21N3O2 — CID 136949436

IUPAC4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(N[C@H](CO)C(C)C)cc(=O)[nH]1
InChIInChI=1S/C12H21N3O2/c1-7(2)9(6-16)13-10-5-11(17)15-12(14-10)8(3)4/h5,7-9,16H,6H2,1-4H3,(H2,13,14,15,17)/t9-/m1/s1
InChIKeyAVGRLSPILREYEW-SECBINFHSA-N
MW239.32 g/mol
LogP1.32
Rot. Bonds5

About 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2-propan-2-yl-1H-pyrimidin-6-one

4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 136949436) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID136949436
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(N[C@H](CO)C(C)C)cc(=O)[nH]1
InChIInChI=1S/C12H21N3O2/c1-7(2)9(6-16)13-10-5-11(17)15-12(14-10)8(3)4/h5,7-9,16H,6H2,1-4H3,(H2,13,14,15,17)/t9-/m1/s1
InChIKeyAVGRLSPILREYEW-SECBINFHSA-N
XLogP1.32
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2-propan-2-yl-1H-pyrimidin-6-one with MolForge

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Related Compounds

4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136737796
4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136737803
4-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136703822
2-cyclopropyl-4-[(2-hydroxy-4,4-dimethylpentyl)amino]-1H-pyrimidin-6-one
CID 136703823
4-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-methyl-1H-pyrimidin-6-one
CID 136703824
2-ethyl-4-[(2-hydroxy-4,4-dimethylpentyl)amino]-1H-pyrimidin-6-one
CID 136703830
2-cyclopropyl-4-[(2-hydroxy-4-methylpentyl)amino]-1H-pyrimidin-6-one
CID 136703832
4-[(2-hydroxy-4-methylpentyl)amino]-2-methyl-1H-pyrimidin-6-one
CID 136703833
2-ethyl-4-[(2-hydroxy-4-methylpentyl)amino]-1H-pyrimidin-6-one
CID 136703839
4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136758191
2-ethyl-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 136758192
4-(5-hydroxypentylamino)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136759214

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2-propan-2-yl-1H-pyrimidin-6-one (CID 136949436) is 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1nc(N[C@H](CO)C(C)C)cc(=O)[nH]1.
What is the InChIKey of 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is AVGRLSPILREYEW-SECBINFHSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-7(2)9(6-16)13-10-5-11(17)15-12(14-10)8(3)4/h5,7-9,16H,6H2,1-4H3,(H2,13,14,15,17)/t9-/m1/s1.
What are the key properties of 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2-propan-2-yl-1H-pyrimidin-6-one?
4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 239.32 g/mol, XLogP of 1.32, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136949436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).