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

C14H13ClFN5O — CID 165133291

IUPACtrans-(1S,2S)-N-[6-chloro-2-(fluoromethyl)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide
SMILESCc1ccnc([C@H]2C[C@@H]2C(=O)Nc2cc(Cl)nc(CF)n2)n1
InChIInChI=1S/C14H13ClFN5O/c1-7-2-3-17-13(18-7)8-4-9(8)14(22)21-11-5-10(15)19-12(6-16)20-11/h2-3,5,8-9H,4,6H2,1H3,(H,19,20,21,22)/t8-,9-/m0/s1
InChIKeyIQMMMKYCICMBBW-IUCAKERBSA-N
MW321.74 g/mol
LogP2.44
Rot. Bonds4

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

trans-(1S,2S)-N-[6-chloro-2-(fluoromethyl)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide (PubChem CID 165133291) has the molecular formula C14H13ClFN5O and a molecular weight of 321.74 g/mol. Its IUPAC name is trans-(1S,2S)-N-[6-chloro-2-(fluoromethyl)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[6-chloro-2-(fluoromethyl)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide
PubChem CID165133291
Molecular FormulaC14H13ClFN5O
Molecular Weight321.74 g/mol
Exact Mass321.08
IUPAC Nametrans-(1S,2S)-N-[6-chloro-2-(fluoromethyl)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide
SMILESCc1ccnc([C@H]2C[C@@H]2C(=O)Nc2cc(Cl)nc(CF)n2)n1
InChIInChI=1S/C14H13ClFN5O/c1-7-2-3-17-13(18-7)8-4-9(8)14(22)21-11-5-10(15)19-12(6-16)20-11/h2-3,5,8-9H,4,6H2,1H3,(H,19,20,21,22)/t8-,9-/m0/s1
InChIKeyIQMMMKYCICMBBW-IUCAKERBSA-N
XLogP2.44
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.74
LogP ≤ 52.44
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-(fluoromethyl)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[6-chloro-2-(fluoromethyl)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide (CID 165133291) is trans-(1S,2S)-N-[6-chloro-2-(fluoromethyl)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[6-chloro-2-(fluoromethyl)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[6-chloro-2-(fluoromethyl)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide is Cc1ccnc([C@H]2C[C@@H]2C(=O)Nc2cc(Cl)nc(CF)n2)n1.
What is the InChIKey of trans-(1S,2S)-N-[6-chloro-2-(fluoromethyl)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?
The InChIKey is IQMMMKYCICMBBW-IUCAKERBSA-N. The full InChI is InChI=1S/C14H13ClFN5O/c1-7-2-3-17-13(18-7)8-4-9(8)14(22)21-11-5-10(15)19-12(6-16)20-11/h2-3,5,8-9H,4,6H2,1H3,(H,19,20,21,22)/t8-,9-/m0/s1.
What are the key properties of trans-(1S,2S)-N-[6-chloro-2-(fluoromethyl)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?
trans-(1S,2S)-N-[6-chloro-2-(fluoromethyl)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide has a molecular weight of 321.74 g/mol, XLogP of 2.44, 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-(fluoromethyl)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 165133291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).