4-[(2-amino-3-hydroxybutyl)amino]-5-chloro-1H-pyrimidin-6-one

C8H13ClN4O2 — CID 136978334

IUPAC4-[(2-amino-3-hydroxybutyl)amino]-5-chloro-1H-pyrimidin-6-one
SMILESCC(O)C(N)CNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H13ClN4O2/c1-4(14)5(10)2-11-7-6(9)8(15)13-3-12-7/h3-5,14H,2,10H2,1H3,(H2,11,12,13,15)
InChIKeyQKWSOYXZGNKPSL-UHFFFAOYSA-N
MW232.67 g/mol
LogP-0.46
Rot. Bonds4

About 4-[(2-amino-3-hydroxybutyl)amino]-5-chloro-1H-pyrimidin-6-one

4-[(2-amino-3-hydroxybutyl)amino]-5-chloro-1H-pyrimidin-6-one (PubChem CID 136978334) has the molecular formula C8H13ClN4O2 and a molecular weight of 232.67 g/mol. Its IUPAC name is 4-[(2-amino-3-hydroxybutyl)amino]-5-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2-amino-3-hydroxybutyl)amino]-5-chloro-1H-pyrimidin-6-one
PubChem CID136978334
Molecular FormulaC8H13ClN4O2
Molecular Weight232.67 g/mol
Exact Mass232.07
IUPAC Name4-[(2-amino-3-hydroxybutyl)amino]-5-chloro-1H-pyrimidin-6-one
SMILESCC(O)C(N)CNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H13ClN4O2/c1-4(14)5(10)2-11-7-6(9)8(15)13-3-12-7/h3-5,14H,2,10H2,1H3,(H2,11,12,13,15)
InChIKeyQKWSOYXZGNKPSL-UHFFFAOYSA-N
XLogP-0.46
TPSA104.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.67
LogP ≤ 5-0.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1-amino-3-methoxypropan-2-yl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136870582
5-chloro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-1H-pyrimidin-6-one
CID 136901121
5-chloro-4-(4-hydroxypentylamino)-1H-pyrimidin-6-one
CID 136902428
5-chloro-4-(1-hydroxybutan-2-ylamino)-1H-pyrimidin-6-one
CID 136973936
5-chloro-4-(2-hydroxypropylamino)-1H-pyrimidin-6-one
CID 136973947
5-chloro-4-(1-hydroxypropan-2-ylamino)-1H-pyrimidin-6-one
CID 136973953
5-amino-4-(3-hydroxybutylamino)-1H-pyrimidin-6-one
CID 136976036
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-(2,3-dihydroxypropylamino)-1H-pyrimidin-6-one
CID 136976243
5-chloro-4-(5-hydroxypentan-2-ylamino)-1H-pyrimidin-6-one
CID 136976417
5-chloro-4-(4-hydroxybutan-2-ylamino)-1H-pyrimidin-6-one
CID 136976718

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-3-hydroxybutyl)amino]-5-chloro-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2-amino-3-hydroxybutyl)amino]-5-chloro-1H-pyrimidin-6-one (CID 136978334) is 4-[(2-amino-3-hydroxybutyl)amino]-5-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2-amino-3-hydroxybutyl)amino]-5-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2-amino-3-hydroxybutyl)amino]-5-chloro-1H-pyrimidin-6-one is CC(O)C(N)CNc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 4-[(2-amino-3-hydroxybutyl)amino]-5-chloro-1H-pyrimidin-6-one?
The InChIKey is QKWSOYXZGNKPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN4O2/c1-4(14)5(10)2-11-7-6(9)8(15)13-3-12-7/h3-5,14H,2,10H2,1H3,(H2,11,12,13,15).
What are the key properties of 4-[(2-amino-3-hydroxybutyl)amino]-5-chloro-1H-pyrimidin-6-one?
4-[(2-amino-3-hydroxybutyl)amino]-5-chloro-1H-pyrimidin-6-one has a molecular weight of 232.67 g/mol, XLogP of -0.46, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-3-hydroxybutyl)amino]-5-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 136978334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).