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

C13H12ClN5O — CID 165132393

IUPACtrans-(1S,2S)-N-(6-chloropyrimidin-4-yl)-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide
SMILESCc1ccnc([C@H]2C[C@@H]2C(=O)Nc2cc(Cl)ncn2)n1
InChIInChI=1S/C13H12ClN5O/c1-7-2-3-15-12(18-7)8-4-9(8)13(20)19-11-5-10(14)16-6-17-11/h2-3,5-6,8-9H,4H2,1H3,(H,16,17,19,20)/t8-,9-/m0/s1
InChIKeyFRLXLFPPXJRDRM-IUCAKERBSA-N
MW289.73 g/mol
LogP1.97
Rot. Bonds3

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

trans-(1S,2S)-N-(6-chloropyrimidin-4-yl)-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide (PubChem CID 165132393) has the molecular formula C13H12ClN5O and a molecular weight of 289.73 g/mol. Its IUPAC name is trans-(1S,2S)-N-(6-chloropyrimidin-4-yl)-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-(6-chloropyrimidin-4-yl)-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide
PubChem CID165132393
Molecular FormulaC13H12ClN5O
Molecular Weight289.73 g/mol
Exact Mass289.07
IUPAC Nametrans-(1S,2S)-N-(6-chloropyrimidin-4-yl)-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide
SMILESCc1ccnc([C@H]2C[C@@H]2C(=O)Nc2cc(Cl)ncn2)n1
InChIInChI=1S/C13H12ClN5O/c1-7-2-3-15-12(18-7)8-4-9(8)13(20)19-11-5-10(14)16-6-17-11/h2-3,5-6,8-9H,4H2,1H3,(H,16,17,19,20)/t8-,9-/m0/s1
InChIKeyFRLXLFPPXJRDRM-IUCAKERBSA-N
XLogP1.97
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.73
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-(6-chloropyrimidin-4-yl)-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-(6-chloropyrimidin-4-yl)-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide (CID 165132393) is trans-(1S,2S)-N-(6-chloropyrimidin-4-yl)-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-(6-chloropyrimidin-4-yl)-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-(6-chloropyrimidin-4-yl)-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide is Cc1ccnc([C@H]2C[C@@H]2C(=O)Nc2cc(Cl)ncn2)n1.
What is the InChIKey of trans-(1S,2S)-N-(6-chloropyrimidin-4-yl)-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?
The InChIKey is FRLXLFPPXJRDRM-IUCAKERBSA-N. The full InChI is InChI=1S/C13H12ClN5O/c1-7-2-3-15-12(18-7)8-4-9(8)13(20)19-11-5-10(14)16-6-17-11/h2-3,5-6,8-9H,4H2,1H3,(H,16,17,19,20)/t8-,9-/m0/s1.
What are the key properties of trans-(1S,2S)-N-(6-chloropyrimidin-4-yl)-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?
trans-(1S,2S)-N-(6-chloropyrimidin-4-yl)-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide has a molecular weight of 289.73 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-(6-chloropyrimidin-4-yl)-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 165132393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).