trans-(1S,2S)-N-[6-chloro-2-(difluoromethyl)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide

C14H12ClF2N5O — CID 165132166

IUPACtrans-(1S,2S)-N-[6-chloro-2-(difluoromethyl)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide
SMILESCc1ccnc([C@H]2C[C@@H]2C(=O)Nc2cc(Cl)nc(C(F)F)n2)n1
InChIInChI=1S/C14H12ClF2N5O/c1-6-2-3-18-12(19-6)7-4-8(7)14(23)22-10-5-9(15)20-13(21-10)11(16)17/h2-3,5,7-8,11H,4H2,1H3,(H,20,21,22,23)/t7-,8-/m0/s1
InChIKeyXZVDXWAFLPXDIB-YUMQZZPRSA-N
MW339.73 g/mol
LogP2.91
Rot. Bonds4

About trans-(1S,2S)-N-[6-chloro-2-(difluoromethyl)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide

trans-(1S,2S)-N-[6-chloro-2-(difluoromethyl)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide (PubChem CID 165132166) has the molecular formula C14H12ClF2N5O and a molecular weight of 339.73 g/mol. Its IUPAC name is trans-(1S,2S)-N-[6-chloro-2-(difluoromethyl)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[6-chloro-2-(difluoromethyl)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide
PubChem CID165132166
Molecular FormulaC14H12ClF2N5O
Molecular Weight339.73 g/mol
Exact Mass339.07
IUPAC Nametrans-(1S,2S)-N-[6-chloro-2-(difluoromethyl)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide
SMILESCc1ccnc([C@H]2C[C@@H]2C(=O)Nc2cc(Cl)nc(C(F)F)n2)n1
InChIInChI=1S/C14H12ClF2N5O/c1-6-2-3-18-12(19-6)7-4-8(7)14(23)22-10-5-9(15)20-13(21-10)11(16)17/h2-3,5,7-8,11H,4H2,1H3,(H,20,21,22,23)/t7-,8-/m0/s1
InChIKeyXZVDXWAFLPXDIB-YUMQZZPRSA-N
XLogP2.91
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.73
LogP ≤ 52.91
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-chloro-2-(difluoromethyl)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[6-chloro-2-(difluoromethyl)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide (CID 165132166) is trans-(1S,2S)-N-[6-chloro-2-(difluoromethyl)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[6-chloro-2-(difluoromethyl)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[6-chloro-2-(difluoromethyl)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide is Cc1ccnc([C@H]2C[C@@H]2C(=O)Nc2cc(Cl)nc(C(F)F)n2)n1.
What is the InChIKey of trans-(1S,2S)-N-[6-chloro-2-(difluoromethyl)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?
The InChIKey is XZVDXWAFLPXDIB-YUMQZZPRSA-N. The full InChI is InChI=1S/C14H12ClF2N5O/c1-6-2-3-18-12(19-6)7-4-8(7)14(23)22-10-5-9(15)20-13(21-10)11(16)17/h2-3,5,7-8,11H,4H2,1H3,(H,20,21,22,23)/t7-,8-/m0/s1.
What are the key properties of trans-(1S,2S)-N-[6-chloro-2-(difluoromethyl)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?
trans-(1S,2S)-N-[6-chloro-2-(difluoromethyl)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide has a molecular weight of 339.73 g/mol, XLogP of 2.91, 4 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-chloro-2-(difluoromethyl)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 165132166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).