(2R)-4-cyano-N-[6-(3-cyanophenyl)pyrimidin-4-yl]morpholine-2-carboxamide

C17H14N6O2 — CID 134418109

IUPAC(2R)-4-cyano-N-[6-(3-cyanophenyl)pyrimidin-4-yl]morpholine-2-carboxamide
SMILESN#Cc1cccc(-c2cc(NC(=O)[C@H]3CN(C#N)CCO3)ncn2)c1
InChIInChI=1S/C17H14N6O2/c18-8-12-2-1-3-13(6-12)14-7-16(21-11-20-14)22-17(24)15-9-23(10-19)4-5-25-15/h1-3,6-7,11,15H,4-5,9H2,(H,20,21,22,24)/t15-/m1/s1
InChIKeyFRBCJLSRRBATNS-OAHLLOKOSA-N
MW334.34 g/mol
LogP1.14
Rot. Bonds3

About (2R)-4-cyano-N-[6-(3-cyanophenyl)pyrimidin-4-yl]morpholine-2-carboxamide

(2R)-4-cyano-N-[6-(3-cyanophenyl)pyrimidin-4-yl]morpholine-2-carboxamide (PubChem CID 134418109) has the molecular formula C17H14N6O2 and a molecular weight of 334.34 g/mol. Its IUPAC name is (2R)-4-cyano-N-[6-(3-cyanophenyl)pyrimidin-4-yl]morpholine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-cyano-N-[6-(3-cyanophenyl)pyrimidin-4-yl]morpholine-2-carboxamide
PubChem CID134418109
Molecular FormulaC17H14N6O2
Molecular Weight334.34 g/mol
Exact Mass334.12
IUPAC Name(2R)-4-cyano-N-[6-(3-cyanophenyl)pyrimidin-4-yl]morpholine-2-carboxamide
SMILESN#Cc1cccc(-c2cc(NC(=O)[C@H]3CN(C#N)CCO3)ncn2)c1
InChIInChI=1S/C17H14N6O2/c18-8-12-2-1-3-13(6-12)14-7-16(21-11-20-14)22-17(24)15-9-23(10-19)4-5-25-15/h1-3,6-7,11,15H,4-5,9H2,(H,20,21,22,24)/t15-/m1/s1
InChIKeyFRBCJLSRRBATNS-OAHLLOKOSA-N
XLogP1.14
TPSA114.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-cyano-N-[6-(3-cyanophenyl)pyrimidin-4-yl]morpholine-2-carboxamide?
The IUPAC name of (2R)-4-cyano-N-[6-(3-cyanophenyl)pyrimidin-4-yl]morpholine-2-carboxamide (CID 134418109) is (2R)-4-cyano-N-[6-(3-cyanophenyl)pyrimidin-4-yl]morpholine-2-carboxamide.
What is the SMILES notation for (2R)-4-cyano-N-[6-(3-cyanophenyl)pyrimidin-4-yl]morpholine-2-carboxamide?
The canonical SMILES for (2R)-4-cyano-N-[6-(3-cyanophenyl)pyrimidin-4-yl]morpholine-2-carboxamide is N#Cc1cccc(-c2cc(NC(=O)[C@H]3CN(C#N)CCO3)ncn2)c1.
What is the InChIKey of (2R)-4-cyano-N-[6-(3-cyanophenyl)pyrimidin-4-yl]morpholine-2-carboxamide?
The InChIKey is FRBCJLSRRBATNS-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H14N6O2/c18-8-12-2-1-3-13(6-12)14-7-16(21-11-20-14)22-17(24)15-9-23(10-19)4-5-25-15/h1-3,6-7,11,15H,4-5,9H2,(H,20,21,22,24)/t15-/m1/s1.
What are the key properties of (2R)-4-cyano-N-[6-(3-cyanophenyl)pyrimidin-4-yl]morpholine-2-carboxamide?
(2R)-4-cyano-N-[6-(3-cyanophenyl)pyrimidin-4-yl]morpholine-2-carboxamide has a molecular weight of 334.34 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-cyano-N-[6-(3-cyanophenyl)pyrimidin-4-yl]morpholine-2-carboxamide is sourced from PubChem (CID 134418109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).