6-chloro-1-(2-hydroxyethyl)-3-(2-pyridin-2-ylethylamino)pyrazin-2-one;2-[6-chloro-2-oxo-3-(2-pyridin-2-ylethylamino)pyrazin-1-yl]ethyl methanesulfonate

C27H32Cl2N8O6S — CID 161315420

IUPAC6-chloro-1-(2-hydroxyethyl)-3-(2-pyridin-2-ylethylamino)pyrazin-2-one;2-[6-chloro-2-oxo-3-(2-pyridin-2-ylethylamino)pyrazin-1-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCn1c(Cl)cnc(NCCc2ccccn2)c1=O.O=c1c(NCCc2ccccn2)ncc(Cl)n1CCO
InChIInChI=1S/C14H17ClN4O4S.C13H15ClN4O2/c1-24(21,22)23-9-8-19-12(15)10-18-13(14(19)20)17-7-5-11-4-2-3-6-16-11;14-11-9-17-12(13(20)18(11)7-8-19)16-6-4-10-3-1-2-5-15-10/h2-4,6,10H,5,7-9H2,1H3,(H,17,18);1-3,5,9,19H,4,6-8H2,(H,16,17)
InChIKeyVJKWBIXYCTWOEV-UHFFFAOYSA-N
MW667.58 g/mol
LogP1.86
Rot. Bonds14

About 6-chloro-1-(2-hydroxyethyl)-3-(2-pyridin-2-ylethylamino)pyrazin-2-one;2-[6-chloro-2-oxo-3-(2-pyridin-2-ylethylamino)pyrazin-1-yl]ethyl methanesulfonate

6-chloro-1-(2-hydroxyethyl)-3-(2-pyridin-2-ylethylamino)pyrazin-2-one;2-[6-chloro-2-oxo-3-(2-pyridin-2-ylethylamino)pyrazin-1-yl]ethyl methanesulfonate (PubChem CID 161315420) has the molecular formula C27H32Cl2N8O6S and a molecular weight of 667.58 g/mol. Its IUPAC name is 6-chloro-1-(2-hydroxyethyl)-3-(2-pyridin-2-ylethylamino)pyrazin-2-one;2-[6-chloro-2-oxo-3-(2-pyridin-2-ylethylamino)pyrazin-1-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name6-chloro-1-(2-hydroxyethyl)-3-(2-pyridin-2-ylethylamino)pyrazin-2-one;2-[6-chloro-2-oxo-3-(2-pyridin-2-ylethylamino)pyrazin-1-yl]ethyl methanesulfonate
PubChem CID161315420
Molecular FormulaC27H32Cl2N8O6S
Molecular Weight667.58 g/mol
Exact Mass666.15
IUPAC Name6-chloro-1-(2-hydroxyethyl)-3-(2-pyridin-2-ylethylamino)pyrazin-2-one;2-[6-chloro-2-oxo-3-(2-pyridin-2-ylethylamino)pyrazin-1-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCn1c(Cl)cnc(NCCc2ccccn2)c1=O.O=c1c(NCCc2ccccn2)ncc(Cl)n1CCO
InChIInChI=1S/C14H17ClN4O4S.C13H15ClN4O2/c1-24(21,22)23-9-8-19-12(15)10-18-13(14(19)20)17-7-5-11-4-2-3-6-16-11;14-11-9-17-12(13(20)18(11)7-8-19)16-6-4-10-3-1-2-5-15-10/h2-4,6,10H,5,7-9H2,1H3,(H,17,18);1-3,5,9,19H,4,6-8H2,(H,16,17)
InChIKeyVJKWBIXYCTWOEV-UHFFFAOYSA-N
XLogP1.86
TPSA183.22 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.58
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 6-chloro-1-(2-hydroxyethyl)-3-(2-pyridin-2-ylethylamino)pyrazin-2-one;2-[6-chloro-2-oxo-3-(2-pyridin-2-ylethylamino)pyrazin-1-yl]ethyl methanesulfonate with MolForge

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Related Compounds

6-chloro-1-[2-[2-(3-chloro-2-methylphenyl)ethylamino]ethyl]-3-(2-pyridin-2-ylethylamino)pyrazin-2-one
CID 70336650
6-chloro-1-[2-[[3-(3-chlorophenyl)phenyl]methylamino]ethyl]-3-(2-pyridin-2-ylethylamino)pyrazin-2-one
CID 11363911
1-(2-hydroxyethyl)-3-(2-pyridin-2-ylethylamino)pyrazin-2-one
CID 58869665
2-[6-methyl-2-oxo-3-(2-pyridin-2-ylethylamino)pyrazin-1-yl]acetic acid
CID 18621230
2-(2-pyridin-2-ylethoxy)ethyl methanesulfonate
CID 164863445
2-[2-chloro-3-ethyl-6-oxo-5-(2-pyridin-2-ylethylamino)pyrazin-1-yl]acetic acid
CID 70066915
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-pyridin-2-ylethanamine
CID 83168922
3-(3-chlorophenyl)-N-[6-methyl-2-oxo-3-(2-pyridin-2-ylethylamino)pyrazin-1-yl]propanamide
CID 70197482
7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)-3-(2-pyridin-2-ylethylamino)pyrido[3,4-b]pyrazin-2-one
CID 11993462
2-chloro-3-(2-pyridin-2-ylethylamino)naphthalene-1,4-dione
CID 142721290
3,5-difluoro-N-(2-pyridin-2-ylethyl)pyridin-2-amine
CID 112675532
2-[6-chloro-3-[2-(4-chlorophenyl)ethylamino]-2-oxopyrazin-1-yl]acetic acid
CID 11493883

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(2-hydroxyethyl)-3-(2-pyridin-2-ylethylamino)pyrazin-2-one;2-[6-chloro-2-oxo-3-(2-pyridin-2-ylethylamino)pyrazin-1-yl]ethyl methanesulfonate?
The IUPAC name of 6-chloro-1-(2-hydroxyethyl)-3-(2-pyridin-2-ylethylamino)pyrazin-2-one;2-[6-chloro-2-oxo-3-(2-pyridin-2-ylethylamino)pyrazin-1-yl]ethyl methanesulfonate (CID 161315420) is 6-chloro-1-(2-hydroxyethyl)-3-(2-pyridin-2-ylethylamino)pyrazin-2-one;2-[6-chloro-2-oxo-3-(2-pyridin-2-ylethylamino)pyrazin-1-yl]ethyl methanesulfonate.
What is the SMILES notation for 6-chloro-1-(2-hydroxyethyl)-3-(2-pyridin-2-ylethylamino)pyrazin-2-one;2-[6-chloro-2-oxo-3-(2-pyridin-2-ylethylamino)pyrazin-1-yl]ethyl methanesulfonate?
The canonical SMILES for 6-chloro-1-(2-hydroxyethyl)-3-(2-pyridin-2-ylethylamino)pyrazin-2-one;2-[6-chloro-2-oxo-3-(2-pyridin-2-ylethylamino)pyrazin-1-yl]ethyl methanesulfonate is CS(=O)(=O)OCCn1c(Cl)cnc(NCCc2ccccn2)c1=O.O=c1c(NCCc2ccccn2)ncc(Cl)n1CCO.
What is the InChIKey of 6-chloro-1-(2-hydroxyethyl)-3-(2-pyridin-2-ylethylamino)pyrazin-2-one;2-[6-chloro-2-oxo-3-(2-pyridin-2-ylethylamino)pyrazin-1-yl]ethyl methanesulfonate?
The InChIKey is VJKWBIXYCTWOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O4S.C13H15ClN4O2/c1-24(21,22)23-9-8-19-12(15)10-18-13(14(19)20)17-7-5-11-4-2-3-6-16-11;14-11-9-17-12(13(20)18(11)7-8-19)16-6-4-10-3-1-2-5-15-10/h2-4,6,10H,5,7-9H2,1H3,(H,17,18);1-3,5,9,19H,4,6-8H2,(H,16,17).
What are the key properties of 6-chloro-1-(2-hydroxyethyl)-3-(2-pyridin-2-ylethylamino)pyrazin-2-one;2-[6-chloro-2-oxo-3-(2-pyridin-2-ylethylamino)pyrazin-1-yl]ethyl methanesulfonate?
6-chloro-1-(2-hydroxyethyl)-3-(2-pyridin-2-ylethylamino)pyrazin-2-one;2-[6-chloro-2-oxo-3-(2-pyridin-2-ylethylamino)pyrazin-1-yl]ethyl methanesulfonate has a molecular weight of 667.58 g/mol, XLogP of 1.86, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(2-hydroxyethyl)-3-(2-pyridin-2-ylethylamino)pyrazin-2-one;2-[6-chloro-2-oxo-3-(2-pyridin-2-ylethylamino)pyrazin-1-yl]ethyl methanesulfonate is sourced from PubChem (CID 161315420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).