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

C14H25N3O2 — CID 136847974

IUPAC4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(NC(CCO)C(C)(C)C)cc(=O)[nH]1
InChIInChI=1S/C14H25N3O2/c1-9(2)13-16-11(8-12(19)17-13)15-10(6-7-18)14(3,4)5/h8-10,18H,6-7H2,1-5H3,(H2,15,16,17,19)
InChIKeyJQKSWSBQBQKAGD-UHFFFAOYSA-N
MW267.37 g/mol
LogP2.10
Rot. Bonds5

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

4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 136847974) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is 4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID136847974
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Name4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(NC(CCO)C(C)(C)C)cc(=O)[nH]1
InChIInChI=1S/C14H25N3O2/c1-9(2)13-16-11(8-12(19)17-13)15-10(6-7-18)14(3,4)5/h8-10,18H,6-7H2,1-5H3,(H2,15,16,17,19)
InChIKeyJQKSWSBQBQKAGD-UHFFFAOYSA-N
XLogP2.10
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-2-propan-2-yl-1H-pyrimidin-6-one (CID 136847974) is 4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-2-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1nc(NC(CCO)C(C)(C)C)cc(=O)[nH]1.
What is the InChIKey of 4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is JQKSWSBQBQKAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2/c1-9(2)13-16-11(8-12(19)17-13)15-10(6-7-18)14(3,4)5/h8-10,18H,6-7H2,1-5H3,(H2,15,16,17,19).
What are the key properties of 4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-2-propan-2-yl-1H-pyrimidin-6-one?
4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 267.37 g/mol, XLogP of 2.10, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136847974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).