5-chloro-4-[(2-cyclopropyl-2-hydroxyethyl)amino]-1H-pyrimidin-6-one

C9H12ClN3O2 — CID 136975669

IUPAC5-chloro-4-[(2-cyclopropyl-2-hydroxyethyl)amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC(O)C2CC2)c1Cl
InChIInChI=1S/C9H12ClN3O2/c10-7-8(12-4-13-9(7)15)11-3-6(14)5-1-2-5/h4-6,14H,1-3H2,(H2,11,12,13,15)
InChIKeyMQMHRAIHCJJYQM-UHFFFAOYSA-N
MW229.67 g/mol
LogP0.61
Rot. Bonds4

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

5-chloro-4-[(2-cyclopropyl-2-hydroxyethyl)amino]-1H-pyrimidin-6-one (PubChem CID 136975669) has the molecular formula C9H12ClN3O2 and a molecular weight of 229.67 g/mol. Its IUPAC name is 5-chloro-4-[(2-cyclopropyl-2-hydroxyethyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[(2-cyclopropyl-2-hydroxyethyl)amino]-1H-pyrimidin-6-one
PubChem CID136975669
Molecular FormulaC9H12ClN3O2
Molecular Weight229.67 g/mol
Exact Mass229.06
IUPAC Name5-chloro-4-[(2-cyclopropyl-2-hydroxyethyl)amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC(O)C2CC2)c1Cl
InChIInChI=1S/C9H12ClN3O2/c10-7-8(12-4-13-9(7)15)11-3-6(14)5-1-2-5/h4-6,14H,1-3H2,(H2,11,12,13,15)
InChIKeyMQMHRAIHCJJYQM-UHFFFAOYSA-N
XLogP0.61
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.67
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-4-[(2-hydroxy-4,4-dimethylpentyl)amino]-1H-pyrimidin-6-one
CID 136703825
5-chloro-4-[(2-hydroxy-4-methylpentyl)amino]-1H-pyrimidin-6-one
CID 136703834
5-chloro-4-(3-hydroxy-4-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136749168
5-chloro-4-[(3-ethyl-2-hydroxypentyl)amino]-1H-pyrimidin-6-one
CID 136817760
5-chloro-4-(4-hydroxypentylamino)-1H-pyrimidin-6-one
CID 136902428
5-chloro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1H-pyrimidin-6-one
CID 136949435
4-[(2-cyclopropyl-2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136956669
5-bromo-4-[(2-cyclopropyl-2-hydroxyethyl)amino]-1H-pyrimidin-6-one
CID 136956671
4-[(2-cyclopropyl-2-hydroxyethyl)amino]-1H-pyrimidin-6-one
CID 136956672
5-chloro-4-[(1-hydroxy-4-methylpentan-2-yl)amino]-1H-pyrimidin-6-one
CID 136974655
5-amino-4-[(2-cyclopropyl-2-hydroxyethyl)amino]-1H-pyrimidin-6-one
CID 136975667
4-[(2-cyclopropyl-2-hydroxyethyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136975671

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(2-cyclopropyl-2-hydroxyethyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[(2-cyclopropyl-2-hydroxyethyl)amino]-1H-pyrimidin-6-one (CID 136975669) is 5-chloro-4-[(2-cyclopropyl-2-hydroxyethyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[(2-cyclopropyl-2-hydroxyethyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[(2-cyclopropyl-2-hydroxyethyl)amino]-1H-pyrimidin-6-one is O=c1[nH]cnc(NCC(O)C2CC2)c1Cl.
What is the InChIKey of 5-chloro-4-[(2-cyclopropyl-2-hydroxyethyl)amino]-1H-pyrimidin-6-one?
The InChIKey is MQMHRAIHCJJYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O2/c10-7-8(12-4-13-9(7)15)11-3-6(14)5-1-2-5/h4-6,14H,1-3H2,(H2,11,12,13,15).
What are the key properties of 5-chloro-4-[(2-cyclopropyl-2-hydroxyethyl)amino]-1H-pyrimidin-6-one?
5-chloro-4-[(2-cyclopropyl-2-hydroxyethyl)amino]-1H-pyrimidin-6-one has a molecular weight of 229.67 g/mol, XLogP of 0.61, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(2-cyclopropyl-2-hydroxyethyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136975669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).