4-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-propan-2-yl-1H-pyrimidin-6-one

C13H21N3O3 — CID 136730424

IUPAC4-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(NC2(CO)CCOCC2)cc(=O)[nH]1
InChIInChI=1S/C13H21N3O3/c1-9(2)12-14-10(7-11(18)15-12)16-13(8-17)3-5-19-6-4-13/h7,9,17H,3-6,8H2,1-2H3,(H2,14,15,16,18)
InChIKeyRJRXNXCDAITLBW-UHFFFAOYSA-N
MW267.33 g/mol
LogP0.85
Rot. Bonds4

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

4-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 136730424) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID136730424
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name4-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(NC2(CO)CCOCC2)cc(=O)[nH]1
InChIInChI=1S/C13H21N3O3/c1-9(2)12-14-10(7-11(18)15-12)16-13(8-17)3-5-19-6-4-13/h7,9,17H,3-6,8H2,1-2H3,(H2,14,15,16,18)
InChIKeyRJRXNXCDAITLBW-UHFFFAOYSA-N
XLogP0.85
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.85
H-Bond Donors ≤ 53
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-cyclopropyl-4-[[4-(hydroxymethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one
CID 136730480
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
4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136918123
2-ethyl-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one
CID 136938547
4-[(2,3-dimethyloxolan-3-yl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136948172
4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxane-4-carboxylic acid
CID 136959424
4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]oxane-4-carboxylic acid
CID 136959427
2-ethyl-4-[3-(hydroxymethyl)pentan-3-ylamino]-1H-pyrimidin-6-one
CID 136975418
2-cyclopropyl-4-[3-(hydroxymethyl)pentan-3-ylamino]-1H-pyrimidin-6-one
CID 136975422

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-propan-2-yl-1H-pyrimidin-6-one (CID 136730424) is 4-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1nc(NC2(CO)CCOCC2)cc(=O)[nH]1.
What is the InChIKey of 4-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is RJRXNXCDAITLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-9(2)12-14-10(7-11(18)15-12)16-13(8-17)3-5-19-6-4-13/h7,9,17H,3-6,8H2,1-2H3,(H2,14,15,16,18).
What are the key properties of 4-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-propan-2-yl-1H-pyrimidin-6-one?
4-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 267.33 g/mol, XLogP of 0.85, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136730424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).