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

C12H21N3O3 — CID 136901115

IUPAC4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCOCC(CCO)Nc1cc(=O)[nH]c(C(C)C)n1
InChIInChI=1S/C12H21N3O3/c1-8(2)12-14-10(6-11(17)15-12)13-9(4-5-16)7-18-3/h6,8-9,16H,4-5,7H2,1-3H3,(H2,13,14,15,17)
InChIKeyRTRIANNOZZUKND-UHFFFAOYSA-N
MW255.32 g/mol
LogP0.70
Rot. Bonds7

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

4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 136901115) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID136901115
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCOCC(CCO)Nc1cc(=O)[nH]c(C(C)C)n1
InChIInChI=1S/C12H21N3O3/c1-8(2)12-14-10(6-11(17)15-12)13-9(4-5-16)7-18-3/h6,8-9,16H,4-5,7H2,1-3H3,(H2,13,14,15,17)
InChIKeyRTRIANNOZZUKND-UHFFFAOYSA-N
XLogP0.70
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-propan-2-yl-1H-pyrimidin-6-one (CID 136901115) is 4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-propan-2-yl-1H-pyrimidin-6-one is COCC(CCO)Nc1cc(=O)[nH]c(C(C)C)n1.
What is the InChIKey of 4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is RTRIANNOZZUKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-8(2)12-14-10(6-11(17)15-12)13-9(4-5-16)7-18-3/h6,8-9,16H,4-5,7H2,1-3H3,(H2,13,14,15,17).
What are the key properties of 4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-propan-2-yl-1H-pyrimidin-6-one?
4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 255.32 g/mol, XLogP of 0.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136901115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).