trans-(1S,2S)-2-(6-chloropyrimidin-4-yl)cyclopropane-1-carboxamide

C8H8ClN3O — CID 170693969

IUPACtrans-(1S,2S)-2-(6-chloropyrimidin-4-yl)cyclopropane-1-carboxamide
SMILESNC(=O)[C@H]1C[C@@H]1c1cc(Cl)ncn1
InChIInChI=1S/C8H8ClN3O/c9-7-2-6(11-3-12-7)4-1-5(4)8(10)13/h2-5H,1H2,(H2,10,13)/t4-,5-/m0/s1
InChIKeyYRWQJYLNCAUMPV-WHFBIAKZSA-N
MW197.62 g/mol
LogP0.72
Rot. Bonds2

About trans-(1S,2S)-2-(6-chloropyrimidin-4-yl)cyclopropane-1-carboxamide

trans-(1S,2S)-2-(6-chloropyrimidin-4-yl)cyclopropane-1-carboxamide (PubChem CID 170693969) has the molecular formula C8H8ClN3O and a molecular weight of 197.62 g/mol. Its IUPAC name is trans-(1S,2S)-2-(6-chloropyrimidin-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(6-chloropyrimidin-4-yl)cyclopropane-1-carboxamide
PubChem CID170693969
Molecular FormulaC8H8ClN3O
Molecular Weight197.62 g/mol
Exact Mass197.04
IUPAC Nametrans-(1S,2S)-2-(6-chloropyrimidin-4-yl)cyclopropane-1-carboxamide
SMILESNC(=O)[C@H]1C[C@@H]1c1cc(Cl)ncn1
InChIInChI=1S/C8H8ClN3O/c9-7-2-6(11-3-12-7)4-1-5(4)8(10)13/h2-5H,1H2,(H2,10,13)/t4-,5-/m0/s1
InChIKeyYRWQJYLNCAUMPV-WHFBIAKZSA-N
XLogP0.72
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.62
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(6-chloropyrimidin-4-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-(6-chloropyrimidin-4-yl)cyclopropane-1-carboxamide (CID 170693969) is trans-(1S,2S)-2-(6-chloropyrimidin-4-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-(6-chloropyrimidin-4-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-(6-chloropyrimidin-4-yl)cyclopropane-1-carboxamide is NC(=O)[C@H]1C[C@@H]1c1cc(Cl)ncn1.
What is the InChIKey of trans-(1S,2S)-2-(6-chloropyrimidin-4-yl)cyclopropane-1-carboxamide?
The InChIKey is YRWQJYLNCAUMPV-WHFBIAKZSA-N. The full InChI is InChI=1S/C8H8ClN3O/c9-7-2-6(11-3-12-7)4-1-5(4)8(10)13/h2-5H,1H2,(H2,10,13)/t4-,5-/m0/s1.
What are the key properties of trans-(1S,2S)-2-(6-chloropyrimidin-4-yl)cyclopropane-1-carboxamide?
trans-(1S,2S)-2-(6-chloropyrimidin-4-yl)cyclopropane-1-carboxamide has a molecular weight of 197.62 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(6-chloropyrimidin-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 170693969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).