5-chloro-4-[(3-hydroxy-4-methoxybutyl)amino]-1H-pyrimidin-6-one

C9H14ClN3O3 — CID 136805773

IUPAC5-chloro-4-[(3-hydroxy-4-methoxybutyl)amino]-1H-pyrimidin-6-one
SMILESCOCC(O)CCNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H14ClN3O3/c1-16-4-6(14)2-3-11-8-7(10)9(15)13-5-12-8/h5-6,14H,2-4H2,1H3,(H2,11,12,13,15)
InChIKeyOGHMWKPTXXVAFD-UHFFFAOYSA-N
MW247.68 g/mol
LogP0.23
Rot. Bonds6

About 5-chloro-4-[(3-hydroxy-4-methoxybutyl)amino]-1H-pyrimidin-6-one

5-chloro-4-[(3-hydroxy-4-methoxybutyl)amino]-1H-pyrimidin-6-one (PubChem CID 136805773) has the molecular formula C9H14ClN3O3 and a molecular weight of 247.68 g/mol. Its IUPAC name is 5-chloro-4-[(3-hydroxy-4-methoxybutyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[(3-hydroxy-4-methoxybutyl)amino]-1H-pyrimidin-6-one
PubChem CID136805773
Molecular FormulaC9H14ClN3O3
Molecular Weight247.68 g/mol
Exact Mass247.07
IUPAC Name5-chloro-4-[(3-hydroxy-4-methoxybutyl)amino]-1H-pyrimidin-6-one
SMILESCOCC(O)CCNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H14ClN3O3/c1-16-4-6(14)2-3-11-8-7(10)9(15)13-5-12-8/h5-6,14H,2-4H2,1H3,(H2,11,12,13,15)
InChIKeyOGHMWKPTXXVAFD-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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Related Compounds

5-chloro-4-[3-(2-hydroxyethoxy)propylamino]-1H-pyrimidin-6-one
CID 136730529
5-chloro-4-(4-hydroxybutylamino)-1H-pyrimidin-6-one
CID 136772470
5-bromo-4-[(3-hydroxy-4-methoxybutyl)amino]-1H-pyrimidin-6-one
CID 136805767
4-[(3-hydroxy-4-methoxybutyl)amino]-1H-pyrimidin-6-one
CID 136805771
4-[(3-hydroxy-4-methoxybutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136805772
5-chloro-4-(2,3-dimethoxypropylamino)-1H-pyrimidin-6-one
CID 136852194
5-chloro-4-(4-hydroxypentylamino)-1H-pyrimidin-6-one
CID 136902428
5-chloro-4-(4-methoxybutylamino)-1H-pyrimidin-6-one
CID 136975088
5-chloro-4-[(2-hydroxy-3-methoxypropyl)amino]-1H-pyrimidin-6-one
CID 136975884
5-chloro-4-(3-hydroxybutylamino)-1H-pyrimidin-6-one
CID 136976038
5-chloro-4-[(3-hydroxycyclobutyl)amino]-1H-pyrimidin-6-one
CID 136976221
5-chloro-4-[(4-hydroxy-2-methylbutyl)amino]-1H-pyrimidin-6-one
CID 136976232

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(3-hydroxy-4-methoxybutyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[(3-hydroxy-4-methoxybutyl)amino]-1H-pyrimidin-6-one (CID 136805773) is 5-chloro-4-[(3-hydroxy-4-methoxybutyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[(3-hydroxy-4-methoxybutyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[(3-hydroxy-4-methoxybutyl)amino]-1H-pyrimidin-6-one is COCC(O)CCNc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-[(3-hydroxy-4-methoxybutyl)amino]-1H-pyrimidin-6-one?
The InChIKey is OGHMWKPTXXVAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O3/c1-16-4-6(14)2-3-11-8-7(10)9(15)13-5-12-8/h5-6,14H,2-4H2,1H3,(H2,11,12,13,15).
What are the key properties of 5-chloro-4-[(3-hydroxy-4-methoxybutyl)amino]-1H-pyrimidin-6-one?
5-chloro-4-[(3-hydroxy-4-methoxybutyl)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-[(3-hydroxy-4-methoxybutyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136805773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).