4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-methyl-1H-pyrimidin-6-one

C10H17N3O3 — CID 136918122

IUPAC4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-methyl-1H-pyrimidin-6-one
SMILESCCC(CO)(CO)Nc1cc(=O)[nH]c(C)n1
InChIInChI=1S/C10H17N3O3/c1-3-10(5-14,6-15)13-8-4-9(16)12-7(2)11-8/h4,14-15H,3,5-6H2,1-2H3,(H2,11,12,13,16)
InChIKeyVLFSVSLMBIGXGV-UHFFFAOYSA-N
MW227.26 g/mol
LogP-0.38
Rot. Bonds5

About 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-methyl-1H-pyrimidin-6-one

4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-methyl-1H-pyrimidin-6-one (PubChem CID 136918122) has the molecular formula C10H17N3O3 and a molecular weight of 227.26 g/mol. Its IUPAC name is 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-methyl-1H-pyrimidin-6-one
PubChem CID136918122
Molecular FormulaC10H17N3O3
Molecular Weight227.26 g/mol
Exact Mass227.13
IUPAC Name4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-methyl-1H-pyrimidin-6-one
SMILESCCC(CO)(CO)Nc1cc(=O)[nH]c(C)n1
InChIInChI=1S/C10H17N3O3/c1-3-10(5-14,6-15)13-8-4-9(16)12-7(2)11-8/h4,14-15H,3,5-6H2,1-2H3,(H2,11,12,13,16)
InChIKeyVLFSVSLMBIGXGV-UHFFFAOYSA-N
XLogP-0.38
TPSA98.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 5-0.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-methyl-1H-pyrimidin-6-one
CID 136730475
2-ethyl-4-[(1-hydroxy-3-methylpentan-3-yl)amino]-1H-pyrimidin-6-one
CID 136849673
4-[(1-hydroxy-3-methylpentan-3-yl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136849674
4-[(1-hydroxy-3-methylpentan-3-yl)amino]-2-methyl-1H-pyrimidin-6-one
CID 136849675
2-cyclopropyl-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one
CID 136866842
4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-methyl-1H-pyrimidin-6-one
CID 136866843
2-ethyl-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-1H-pyrimidin-6-one
CID 136870594
4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136870595
4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-2-methyl-1H-pyrimidin-6-one
CID 136870596
2-cyclopropyl-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one
CID 136871934
4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136918123
4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-ethyl-1H-pyrimidin-6-one
CID 136938489

Frequently Asked Questions

What is the IUPAC name of 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-methyl-1H-pyrimidin-6-one (CID 136918122) is 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-methyl-1H-pyrimidin-6-one is CCC(CO)(CO)Nc1cc(=O)[nH]c(C)n1.
What is the InChIKey of 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is VLFSVSLMBIGXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3/c1-3-10(5-14,6-15)13-8-4-9(16)12-7(2)11-8/h4,14-15H,3,5-6H2,1-2H3,(H2,11,12,13,16).
What are the key properties of 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-methyl-1H-pyrimidin-6-one?
4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 227.26 g/mol, XLogP of -0.38, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136918122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).