4-[(2-hydroxy-4,4-dimethylpentyl)amino]-5-methoxy-1H-pyrimidin-6-one

C12H21N3O3 — CID 136703831

IUPAC4-[(2-hydroxy-4,4-dimethylpentyl)amino]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(NCC(O)CC(C)(C)C)nc[nH]c1=O
InChIInChI=1S/C12H21N3O3/c1-12(2,3)5-8(16)6-13-10-9(18-4)11(17)15-7-14-10/h7-8,16H,5-6H2,1-4H3,(H2,13,14,15,17)
InChIKeyMCUQPTNGYQXJDV-UHFFFAOYSA-N
MW255.32 g/mol
LogP0.99
Rot. Bonds5

About 4-[(2-hydroxy-4,4-dimethylpentyl)amino]-5-methoxy-1H-pyrimidin-6-one

4-[(2-hydroxy-4,4-dimethylpentyl)amino]-5-methoxy-1H-pyrimidin-6-one (PubChem CID 136703831) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 4-[(2-hydroxy-4,4-dimethylpentyl)amino]-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2-hydroxy-4,4-dimethylpentyl)amino]-5-methoxy-1H-pyrimidin-6-one
PubChem CID136703831
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name4-[(2-hydroxy-4,4-dimethylpentyl)amino]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(NCC(O)CC(C)(C)C)nc[nH]c1=O
InChIInChI=1S/C12H21N3O3/c1-12(2,3)5-8(16)6-13-10-9(18-4)11(17)15-7-14-10/h7-8,16H,5-6H2,1-4H3,(H2,13,14,15,17)
InChIKeyMCUQPTNGYQXJDV-UHFFFAOYSA-N
XLogP0.99
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-methoxy-4-[(3-methoxy-2,2-dimethylcyclobutyl)amino]-1H-pyrimidin-6-one
CID 136696608
4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136696615
5-chloro-4-[(2-hydroxy-4,4-dimethylpentyl)amino]-1H-pyrimidin-6-one
CID 136703825
4-[(2-hydroxy-4,4-dimethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136703826
4-[(2-hydroxy-4,4-dimethylpentyl)amino]-1H-pyrimidin-6-one
CID 136703828
5-bromo-4-[(2-hydroxy-4,4-dimethylpentyl)amino]-1H-pyrimidin-6-one
CID 136703829
4-[(2-hydroxy-4-methylpentyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136703835
4-[(2-hydroxy-4-methylpentyl)amino]-1H-pyrimidin-6-one
CID 136703837
4-[(2-hydroxy-4-methylpentyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136703840
4-[2-(2-hydroxyethyl)pentylamino]-5-methoxy-1H-pyrimidin-6-one
CID 136704103
5-methoxy-4-[(4-methoxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one
CID 136723589
4-(5-hydroxypentylamino)-5-methoxy-1H-pyrimidin-6-one
CID 136759211

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-4,4-dimethylpentyl)amino]-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2-hydroxy-4,4-dimethylpentyl)amino]-5-methoxy-1H-pyrimidin-6-one (CID 136703831) is 4-[(2-hydroxy-4,4-dimethylpentyl)amino]-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2-hydroxy-4,4-dimethylpentyl)amino]-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2-hydroxy-4,4-dimethylpentyl)amino]-5-methoxy-1H-pyrimidin-6-one is COc1c(NCC(O)CC(C)(C)C)nc[nH]c1=O.
What is the InChIKey of 4-[(2-hydroxy-4,4-dimethylpentyl)amino]-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is MCUQPTNGYQXJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-12(2,3)5-8(16)6-13-10-9(18-4)11(17)15-7-14-10/h7-8,16H,5-6H2,1-4H3,(H2,13,14,15,17).
What are the key properties of 4-[(2-hydroxy-4,4-dimethylpentyl)amino]-5-methoxy-1H-pyrimidin-6-one?
4-[(2-hydroxy-4,4-dimethylpentyl)amino]-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 255.32 g/mol, XLogP of 0.99, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-4,4-dimethylpentyl)amino]-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 136703831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).