trans-(1S,2S)-N-(6-chloro-5-fluoropyrimidin-4-yl)-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide

C13H11ClFN5O — CID 165133440

IUPACtrans-(1S,2S)-N-(6-chloro-5-fluoropyrimidin-4-yl)-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide
SMILESCc1ccnc([C@H]2C[C@@H]2C(=O)Nc2ncnc(Cl)c2F)n1
InChIInChI=1S/C13H11ClFN5O/c1-6-2-3-16-11(19-6)7-4-8(7)13(21)20-12-9(15)10(14)17-5-18-12/h2-3,5,7-8H,4H2,1H3,(H,17,18,20,21)/t7-,8-/m0/s1
InChIKeyPLWPNIUVVNSKOT-YUMQZZPRSA-N
MW307.72 g/mol
LogP2.11
Rot. Bonds3

About trans-(1S,2S)-N-(6-chloro-5-fluoropyrimidin-4-yl)-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide

trans-(1S,2S)-N-(6-chloro-5-fluoropyrimidin-4-yl)-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide (PubChem CID 165133440) has the molecular formula C13H11ClFN5O and a molecular weight of 307.72 g/mol. Its IUPAC name is trans-(1S,2S)-N-(6-chloro-5-fluoropyrimidin-4-yl)-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-(6-chloro-5-fluoropyrimidin-4-yl)-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide
PubChem CID165133440
Molecular FormulaC13H11ClFN5O
Molecular Weight307.72 g/mol
Exact Mass307.06
IUPAC Nametrans-(1S,2S)-N-(6-chloro-5-fluoropyrimidin-4-yl)-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide
SMILESCc1ccnc([C@H]2C[C@@H]2C(=O)Nc2ncnc(Cl)c2F)n1
InChIInChI=1S/C13H11ClFN5O/c1-6-2-3-16-11(19-6)7-4-8(7)13(21)20-12-9(15)10(14)17-5-18-12/h2-3,5,7-8H,4H2,1H3,(H,17,18,20,21)/t7-,8-/m0/s1
InChIKeyPLWPNIUVVNSKOT-YUMQZZPRSA-N
XLogP2.11
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 ≤ 52.11
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-5-fluoropyrimidin-4-yl)-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-(6-chloro-5-fluoropyrimidin-4-yl)-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide (CID 165133440) is trans-(1S,2S)-N-(6-chloro-5-fluoropyrimidin-4-yl)-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-(6-chloro-5-fluoropyrimidin-4-yl)-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-(6-chloro-5-fluoropyrimidin-4-yl)-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide is Cc1ccnc([C@H]2C[C@@H]2C(=O)Nc2ncnc(Cl)c2F)n1.
What is the InChIKey of trans-(1S,2S)-N-(6-chloro-5-fluoropyrimidin-4-yl)-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?
The InChIKey is PLWPNIUVVNSKOT-YUMQZZPRSA-N. The full InChI is InChI=1S/C13H11ClFN5O/c1-6-2-3-16-11(19-6)7-4-8(7)13(21)20-12-9(15)10(14)17-5-18-12/h2-3,5,7-8H,4H2,1H3,(H,17,18,20,21)/t7-,8-/m0/s1.
What are the key properties of trans-(1S,2S)-N-(6-chloro-5-fluoropyrimidin-4-yl)-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?
trans-(1S,2S)-N-(6-chloro-5-fluoropyrimidin-4-yl)-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide has a molecular weight of 307.72 g/mol, XLogP of 2.11, 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-chloro-5-fluoropyrimidin-4-yl)-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 165133440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).