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

C9H14ClN3O3 — CID 136901121

IUPAC5-chloro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-1H-pyrimidin-6-one
SMILESCOCC(CCO)Nc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H14ClN3O3/c1-16-4-6(2-3-14)13-8-7(10)9(15)12-5-11-8/h5-6,14H,2-4H2,1H3,(H2,11,12,13,15)
InChIKeyORZYDUZALWCXMW-UHFFFAOYSA-N
MW247.68 g/mol
LogP0.23
Rot. Bonds6

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

5-chloro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-1H-pyrimidin-6-one (PubChem CID 136901121) has the molecular formula C9H14ClN3O3 and a molecular weight of 247.68 g/mol. Its IUPAC name is 5-chloro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-1H-pyrimidin-6-one
PubChem CID136901121
Molecular FormulaC9H14ClN3O3
Molecular Weight247.68 g/mol
Exact Mass247.07
IUPAC Name5-chloro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-1H-pyrimidin-6-one
SMILESCOCC(CCO)Nc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H14ClN3O3/c1-16-4-6(2-3-14)13-8-7(10)9(15)12-5-11-8/h5-6,14H,2-4H2,1H3,(H2,11,12,13,15)
InChIKeyORZYDUZALWCXMW-UHFFFAOYSA-N
XLogP0.23
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.68
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-1H-pyrimidin-6-one (CID 136901121) is 5-chloro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-1H-pyrimidin-6-one is COCC(CCO)Nc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-1H-pyrimidin-6-one?
The InChIKey is ORZYDUZALWCXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O3/c1-16-4-6(2-3-14)13-8-7(10)9(15)12-5-11-8/h5-6,14H,2-4H2,1H3,(H2,11,12,13,15).
What are the key properties of 5-chloro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-1H-pyrimidin-6-one?
5-chloro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-1H-pyrimidin-6-one has a molecular weight of 247.68 g/mol, XLogP of 0.23, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136901121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).