4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-ethyl-1H-pyrimidin-6-one

C10H17N3O4 — CID 136938489

IUPAC4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-ethyl-1H-pyrimidin-6-one
SMILESCCc1nc(NC(CO)(CO)CO)cc(=O)[nH]1
InChIInChI=1S/C10H17N3O4/c1-2-7-11-8(3-9(17)12-7)13-10(4-14,5-15)6-16/h3,14-16H,2,4-6H2,1H3,(H2,11,12,13,17)
InChIKeyAVHPHYSCGWPIBK-UHFFFAOYSA-N
MW243.26 g/mol
LogP-1.54
Rot. Bonds6

About 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-ethyl-1H-pyrimidin-6-one

4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-ethyl-1H-pyrimidin-6-one (PubChem CID 136938489) has the molecular formula C10H17N3O4 and a molecular weight of 243.26 g/mol. Its IUPAC name is 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-ethyl-1H-pyrimidin-6-one
PubChem CID136938489
Molecular FormulaC10H17N3O4
Molecular Weight243.26 g/mol
Exact Mass243.12
IUPAC Name4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-ethyl-1H-pyrimidin-6-one
SMILESCCc1nc(NC(CO)(CO)CO)cc(=O)[nH]1
InChIInChI=1S/C10H17N3O4/c1-2-7-11-8(3-9(17)12-7)13-10(4-14,5-15)6-16/h3,14-16H,2,4-6H2,1H3,(H2,11,12,13,17)
InChIKeyAVHPHYSCGWPIBK-UHFFFAOYSA-N
XLogP-1.54
TPSA118.47 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 5-1.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-ethyl-1H-pyrimidin-6-one (CID 136938489) is 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-ethyl-1H-pyrimidin-6-one is CCc1nc(NC(CO)(CO)CO)cc(=O)[nH]1.
What is the InChIKey of 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-ethyl-1H-pyrimidin-6-one?
The InChIKey is AVHPHYSCGWPIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O4/c1-2-7-11-8(3-9(17)12-7)13-10(4-14,5-15)6-16/h3,14-16H,2,4-6H2,1H3,(H2,11,12,13,17).
What are the key properties of 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-ethyl-1H-pyrimidin-6-one?
4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-ethyl-1H-pyrimidin-6-one has a molecular weight of 243.26 g/mol, XLogP of -1.54, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136938489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).