cis-(1R,2R)-N-(6-chloropyrimidin-4-yl)-2-fluoro-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide

C13H11ClFN5O — CID 165131941

IUPACcis-(1R,2R)-N-(6-chloropyrimidin-4-yl)-2-fluoro-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide
SMILESCc1ccnc([C@@]2(F)C[C@@H]2C(=O)Nc2cc(Cl)ncn2)n1
InChIInChI=1S/C13H11ClFN5O/c1-7-2-3-16-12(19-7)13(15)5-8(13)11(21)20-10-4-9(14)17-6-18-10/h2-4,6,8H,5H2,1H3,(H,17,18,20,21)/t8-,13-/m1/s1
InChIKeyYXIMABLCVZGXGO-AMIZOPFISA-N
MW307.72 g/mol
LogP2.05
Rot. Bonds3

About cis-(1R,2R)-N-(6-chloropyrimidin-4-yl)-2-fluoro-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide

cis-(1R,2R)-N-(6-chloropyrimidin-4-yl)-2-fluoro-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide (PubChem CID 165131941) has the molecular formula C13H11ClFN5O and a molecular weight of 307.72 g/mol. Its IUPAC name is cis-(1R,2R)-N-(6-chloropyrimidin-4-yl)-2-fluoro-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-N-(6-chloropyrimidin-4-yl)-2-fluoro-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide
PubChem CID165131941
Molecular FormulaC13H11ClFN5O
Molecular Weight307.72 g/mol
Exact Mass307.06
IUPAC Namecis-(1R,2R)-N-(6-chloropyrimidin-4-yl)-2-fluoro-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide
SMILESCc1ccnc([C@@]2(F)C[C@@H]2C(=O)Nc2cc(Cl)ncn2)n1
InChIInChI=1S/C13H11ClFN5O/c1-7-2-3-16-12(19-7)13(15)5-8(13)11(21)20-10-4-9(14)17-6-18-10/h2-4,6,8H,5H2,1H3,(H,17,18,20,21)/t8-,13-/m1/s1
InChIKeyYXIMABLCVZGXGO-AMIZOPFISA-N
XLogP2.05
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.72
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-N-(6-chloropyrimidin-4-yl)-2-fluoro-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2R)-N-(6-chloropyrimidin-4-yl)-2-fluoro-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide (CID 165131941) is cis-(1R,2R)-N-(6-chloropyrimidin-4-yl)-2-fluoro-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2R)-N-(6-chloropyrimidin-4-yl)-2-fluoro-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2R)-N-(6-chloropyrimidin-4-yl)-2-fluoro-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide is Cc1ccnc([C@@]2(F)C[C@@H]2C(=O)Nc2cc(Cl)ncn2)n1.
What is the InChIKey of cis-(1R,2R)-N-(6-chloropyrimidin-4-yl)-2-fluoro-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?
The InChIKey is YXIMABLCVZGXGO-AMIZOPFISA-N. The full InChI is InChI=1S/C13H11ClFN5O/c1-7-2-3-16-12(19-7)13(15)5-8(13)11(21)20-10-4-9(14)17-6-18-10/h2-4,6,8H,5H2,1H3,(H,17,18,20,21)/t8-,13-/m1/s1.
What are the key properties of cis-(1R,2R)-N-(6-chloropyrimidin-4-yl)-2-fluoro-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?
cis-(1R,2R)-N-(6-chloropyrimidin-4-yl)-2-fluoro-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide has a molecular weight of 307.72 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-N-(6-chloropyrimidin-4-yl)-2-fluoro-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 165131941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).