3-[2-chloroethyl(cyclopropyl)amino]-1H-pyrazin-2-one

C9H12ClN3O — CID 114571335

IUPAC3-[2-chloroethyl(cyclopropyl)amino]-1H-pyrazin-2-one
SMILESO=c1[nH]ccnc1N(CCCl)C1CC1
InChIInChI=1S/C9H12ClN3O/c10-3-6-13(7-1-2-7)8-9(14)12-5-4-11-8/h4-5,7H,1-3,6H2,(H,12,14)
InChIKeyHLVGRQDCWRCGJT-UHFFFAOYSA-N
MW213.67 g/mol
LogP0.98
Rot. Bonds4

About 3-[2-chloroethyl(cyclopropyl)amino]-1H-pyrazin-2-one

3-[2-chloroethyl(cyclopropyl)amino]-1H-pyrazin-2-one (PubChem CID 114571335) has the molecular formula C9H12ClN3O and a molecular weight of 213.67 g/mol. Its IUPAC name is 3-[2-chloroethyl(cyclopropyl)amino]-1H-pyrazin-2-one.

Molecular Properties

Compound Name3-[2-chloroethyl(cyclopropyl)amino]-1H-pyrazin-2-one
PubChem CID114571335
Molecular FormulaC9H12ClN3O
Molecular Weight213.67 g/mol
Exact Mass213.07
IUPAC Name3-[2-chloroethyl(cyclopropyl)amino]-1H-pyrazin-2-one
SMILESO=c1[nH]ccnc1N(CCCl)C1CC1
InChIInChI=1S/C9H12ClN3O/c10-3-6-13(7-1-2-7)8-9(14)12-5-4-11-8/h4-5,7H,1-3,6H2,(H,12,14)
InChIKeyHLVGRQDCWRCGJT-UHFFFAOYSA-N
XLogP0.98
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.67
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[2-chloroethyl(cyclobutyl)amino]-1H-pyrazin-2-one
CID 102871693
ethyl 2-[cyclopropyl-(2-oxo-1H-pyrazin-3-yl)amino]acetate
CID 114571207
3-[2-chloroethyl(2,2-difluoroethyl)amino]-1H-pyrazin-2-one
CID 107490132
3-[3-chloropropyl(cyclobutyl)amino]-1-propan-2-ylpyrazin-2-one
CID 102871485
3-[2-chloroethyl(cyclobutyl)amino]-1-(2-methylpropyl)pyrazin-2-one
CID 102871723
3,5-dichloro-N-(2-chloroethyl)-N-cyclopropylpyridin-2-amine
CID 63390310
3-[2-chloroethyl(cyclopentyl)amino]-1-(2-methylpropyl)pyrazin-2-one
CID 63388884
5-chloro-4-[cyclopropyl(propyl)amino]-1H-pyrimidin-6-one
CID 136970750
3-[piperidin-2-ylmethyl(propan-2-yl)amino]-1H-pyrazin-2-one
CID 106641472
3-(7-azabicyclo[2.2.1]heptan-7-yl)-1H-pyrazin-2-one
CID 126856968
3-[2,2-difluoroethyl(methyl)amino]-1H-pyrazin-2-one
CID 114570348
N-(3-chloropropyl)-N-cyclobutylpyrimidin-2-amine
CID 102871366

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloroethyl(cyclopropyl)amino]-1H-pyrazin-2-one?
The IUPAC name of 3-[2-chloroethyl(cyclopropyl)amino]-1H-pyrazin-2-one (CID 114571335) is 3-[2-chloroethyl(cyclopropyl)amino]-1H-pyrazin-2-one.
What is the SMILES notation for 3-[2-chloroethyl(cyclopropyl)amino]-1H-pyrazin-2-one?
The canonical SMILES for 3-[2-chloroethyl(cyclopropyl)amino]-1H-pyrazin-2-one is O=c1[nH]ccnc1N(CCCl)C1CC1.
What is the InChIKey of 3-[2-chloroethyl(cyclopropyl)amino]-1H-pyrazin-2-one?
The InChIKey is HLVGRQDCWRCGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O/c10-3-6-13(7-1-2-7)8-9(14)12-5-4-11-8/h4-5,7H,1-3,6H2,(H,12,14).
What are the key properties of 3-[2-chloroethyl(cyclopropyl)amino]-1H-pyrazin-2-one?
3-[2-chloroethyl(cyclopropyl)amino]-1H-pyrazin-2-one has a molecular weight of 213.67 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloroethyl(cyclopropyl)amino]-1H-pyrazin-2-one is sourced from PubChem (CID 114571335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).