4-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-methyl-1H-pyrimidin-6-one

C12H21N3O2 — CID 136703824

IUPAC4-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(NCC(O)CC(C)(C)C)cc(=O)[nH]1
InChIInChI=1S/C12H21N3O2/c1-8-14-10(5-11(17)15-8)13-7-9(16)6-12(2,3)4/h5,9,16H,6-7H2,1-4H3,(H2,13,14,15,17)
InChIKeyPBEOQZORLSHDIQ-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.29
Rot. Bonds4

About 4-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-methyl-1H-pyrimidin-6-one

4-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-methyl-1H-pyrimidin-6-one (PubChem CID 136703824) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 4-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-methyl-1H-pyrimidin-6-one
PubChem CID136703824
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name4-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(NCC(O)CC(C)(C)C)cc(=O)[nH]1
InChIInChI=1S/C12H21N3O2/c1-8-14-10(5-11(17)15-8)13-7-9(16)6-12(2,3)4/h5,9,16H,6-7H2,1-4H3,(H2,13,14,15,17)
InChIKeyPBEOQZORLSHDIQ-UHFFFAOYSA-N
XLogP1.29
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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]-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
2-ethyl-4-[(2-hydroxy-4-methylpentyl)amino]-1H-pyrimidin-6-one
CID 136703839
4-(3-hydroxy-4-methylpiperidin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136749163
2-ethyl-4-(3-hydroxy-4-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136749164
4-(3-hydroxy-4-methylpiperidin-1-yl)-2-methyl-1H-pyrimidin-6-one
CID 136749165
2-ethyl-4-[(3S)-3-hydroxypiperidin-1-yl]-1H-pyrimidin-6-one
CID 136811791

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-methyl-1H-pyrimidin-6-one (CID 136703824) is 4-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-methyl-1H-pyrimidin-6-one is Cc1nc(NCC(O)CC(C)(C)C)cc(=O)[nH]1.
What is the InChIKey of 4-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is PBEOQZORLSHDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-8-14-10(5-11(17)15-8)13-7-9(16)6-12(2,3)4/h5,9,16H,6-7H2,1-4H3,(H2,13,14,15,17).
What are the key properties of 4-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-methyl-1H-pyrimidin-6-one?
4-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 239.32 g/mol, XLogP of 1.29, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136703824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).