2-ethyl-4-[(2-hydroxy-4-methylpentyl)amino]-1H-pyrimidin-6-one

C12H21N3O2 — CID 136703839

IUPAC2-ethyl-4-[(2-hydroxy-4-methylpentyl)amino]-1H-pyrimidin-6-one
SMILESCCc1nc(NCC(O)CC(C)C)cc(=O)[nH]1
InChIInChI=1S/C12H21N3O2/c1-4-10-14-11(6-12(17)15-10)13-7-9(16)5-8(2)3/h6,8-9,16H,4-5,7H2,1-3H3,(H2,13,14,15,17)
InChIKeyJCXLCVOBKCYCGX-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.15
Rot. Bonds6

About 2-ethyl-4-[(2-hydroxy-4-methylpentyl)amino]-1H-pyrimidin-6-one

2-ethyl-4-[(2-hydroxy-4-methylpentyl)amino]-1H-pyrimidin-6-one (PubChem CID 136703839) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 2-ethyl-4-[(2-hydroxy-4-methylpentyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-ethyl-4-[(2-hydroxy-4-methylpentyl)amino]-1H-pyrimidin-6-one
PubChem CID136703839
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name2-ethyl-4-[(2-hydroxy-4-methylpentyl)amino]-1H-pyrimidin-6-one
SMILESCCc1nc(NCC(O)CC(C)C)cc(=O)[nH]1
InChIInChI=1S/C12H21N3O2/c1-4-10-14-11(6-12(17)15-10)13-7-9(16)5-8(2)3/h6,8-9,16H,4-5,7H2,1-3H3,(H2,13,14,15,17)
InChIKeyJCXLCVOBKCYCGX-UHFFFAOYSA-N
XLogP1.15
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-propan-2-yl-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136790779
4-[(3,3-difluoro-2-hydroxypropyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136790790
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
4-[(2-hydroxy-4,4-dimethylpentyl)amino]-1H-pyrimidin-6-one
CID 136703828
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
4-[(2-hydroxy-4-methylpentyl)amino]-1H-pyrimidin-6-one
CID 136703837
4-[2-(2-hydroxyethyl)pentylamino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136704097
2-cyclopropyl-4-[2-(2-hydroxyethyl)pentylamino]-1H-pyrimidin-6-one
CID 136704098

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[(2-hydroxy-4-methylpentyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 2-ethyl-4-[(2-hydroxy-4-methylpentyl)amino]-1H-pyrimidin-6-one (CID 136703839) is 2-ethyl-4-[(2-hydroxy-4-methylpentyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-ethyl-4-[(2-hydroxy-4-methylpentyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 2-ethyl-4-[(2-hydroxy-4-methylpentyl)amino]-1H-pyrimidin-6-one is CCc1nc(NCC(O)CC(C)C)cc(=O)[nH]1.
What is the InChIKey of 2-ethyl-4-[(2-hydroxy-4-methylpentyl)amino]-1H-pyrimidin-6-one?
The InChIKey is JCXLCVOBKCYCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-4-10-14-11(6-12(17)15-10)13-7-9(16)5-8(2)3/h6,8-9,16H,4-5,7H2,1-3H3,(H2,13,14,15,17).
What are the key properties of 2-ethyl-4-[(2-hydroxy-4-methylpentyl)amino]-1H-pyrimidin-6-one?
2-ethyl-4-[(2-hydroxy-4-methylpentyl)amino]-1H-pyrimidin-6-one has a molecular weight of 239.32 g/mol, XLogP of 1.15, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[(2-hydroxy-4-methylpentyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136703839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).