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

C12H21N3O3 — CID 136976239

IUPAC4-[(2-hydroxy-2,4-dimethylpentyl)amino]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(NCC(C)(O)CC(C)C)nc[nH]c1=O
InChIInChI=1S/C12H21N3O3/c1-8(2)5-12(3,17)6-13-10-9(18-4)11(16)15-7-14-10/h7-8,17H,5-6H2,1-4H3,(H2,13,14,15,16)
InChIKeyWFGBZOJNTLHXDQ-UHFFFAOYSA-N
MW255.32 g/mol
LogP0.99
Rot. Bonds6

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

4-[(2-hydroxy-2,4-dimethylpentyl)amino]-5-methoxy-1H-pyrimidin-6-one (PubChem CID 136976239) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 4-[(2-hydroxy-2,4-dimethylpentyl)amino]-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2-hydroxy-2,4-dimethylpentyl)amino]-5-methoxy-1H-pyrimidin-6-one
PubChem CID136976239
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name4-[(2-hydroxy-2,4-dimethylpentyl)amino]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(NCC(C)(O)CC(C)C)nc[nH]c1=O
InChIInChI=1S/C12H21N3O3/c1-8(2)5-12(3,17)6-13-10-9(18-4)11(16)15-7-14-10/h7-8,17H,5-6H2,1-4H3,(H2,13,14,15,16)
InChIKeyWFGBZOJNTLHXDQ-UHFFFAOYSA-N
XLogP0.99
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
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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Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-2,4-dimethylpentyl)amino]-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2-hydroxy-2,4-dimethylpentyl)amino]-5-methoxy-1H-pyrimidin-6-one (CID 136976239) is 4-[(2-hydroxy-2,4-dimethylpentyl)amino]-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2-hydroxy-2,4-dimethylpentyl)amino]-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2-hydroxy-2,4-dimethylpentyl)amino]-5-methoxy-1H-pyrimidin-6-one is COc1c(NCC(C)(O)CC(C)C)nc[nH]c1=O.
What is the InChIKey of 4-[(2-hydroxy-2,4-dimethylpentyl)amino]-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is WFGBZOJNTLHXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-8(2)5-12(3,17)6-13-10-9(18-4)11(16)15-7-14-10/h7-8,17H,5-6H2,1-4H3,(H2,13,14,15,16).
What are the key properties of 4-[(2-hydroxy-2,4-dimethylpentyl)amino]-5-methoxy-1H-pyrimidin-6-one?
4-[(2-hydroxy-2,4-dimethylpentyl)amino]-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 255.32 g/mol, XLogP of 0.99, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-2,4-dimethylpentyl)amino]-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 136976239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).