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

C8H12ClN3O4 — CID 136866841

IUPAC5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC(CO)(CO)CO)c1Cl
InChIInChI=1S/C8H12ClN3O4/c9-5-6(10-4-11-7(5)16)12-8(1-13,2-14)3-15/h4,13-15H,1-3H2,(H2,10,11,12,16)
InChIKeyOVTXJUDASBPHBT-UHFFFAOYSA-N
MW249.65 g/mol
LogP-1.45
Rot. Bonds5

About 5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one

5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one (PubChem CID 136866841) has the molecular formula C8H12ClN3O4 and a molecular weight of 249.65 g/mol. Its IUPAC name is 5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one
PubChem CID136866841
Molecular FormulaC8H12ClN3O4
Molecular Weight249.65 g/mol
Exact Mass249.05
IUPAC Name5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC(CO)(CO)CO)c1Cl
InChIInChI=1S/C8H12ClN3O4/c9-5-6(10-4-11-7(5)16)12-8(1-13,2-14)3-15/h4,13-15H,1-3H2,(H2,10,11,12,16)
InChIKeyOVTXJUDASBPHBT-UHFFFAOYSA-N
XLogP-1.45
TPSA118.47 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.65
LogP ≤ 5-1.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one (CID 136866841) is 5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one is O=c1[nH]cnc(NC(CO)(CO)CO)c1Cl.
What is the InChIKey of 5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one?
The InChIKey is OVTXJUDASBPHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O4/c9-5-6(10-4-11-7(5)16)12-8(1-13,2-14)3-15/h4,13-15H,1-3H2,(H2,10,11,12,16).
What are the key properties of 5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one?
5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one has a molecular weight of 249.65 g/mol, XLogP of -1.45, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136866841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).