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

C9H14ClN3O3 — CID 136871932

IUPAC5-chloro-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one
SMILESCCC(CO)(CO)Nc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H14ClN3O3/c1-2-9(3-14,4-15)13-7-6(10)8(16)12-5-11-7/h5,14-15H,2-4H2,1H3,(H2,11,12,13,16)
InChIKeyYRLOGSPDKJPDDU-UHFFFAOYSA-N
MW247.68 g/mol
LogP-0.03
Rot. Bonds5

About 5-chloro-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one

5-chloro-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one (PubChem CID 136871932) has the molecular formula C9H14ClN3O3 and a molecular weight of 247.68 g/mol. Its IUPAC name is 5-chloro-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one
PubChem CID136871932
Molecular FormulaC9H14ClN3O3
Molecular Weight247.68 g/mol
Exact Mass247.07
IUPAC Name5-chloro-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one
SMILESCCC(CO)(CO)Nc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H14ClN3O3/c1-2-9(3-14,4-15)13-7-6(10)8(16)12-5-11-7/h5,14-15H,2-4H2,1H3,(H2,11,12,13,16)
InChIKeyYRLOGSPDKJPDDU-UHFFFAOYSA-N
XLogP-0.03
TPSA98.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.68
LogP ≤ 5-0.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one (CID 136871932) is 5-chloro-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one is CCC(CO)(CO)Nc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one?
The InChIKey is YRLOGSPDKJPDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O3/c1-2-9(3-14,4-15)13-7-6(10)8(16)12-5-11-7/h5,14-15H,2-4H2,1H3,(H2,11,12,13,16).
What are the key properties of 5-chloro-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one?
5-chloro-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one has a molecular weight of 247.68 g/mol, XLogP of -0.03, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136871932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).