N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(4-fluorophenyl)pyrimidin-2-yl]-2-methylmorpholine-4-carboxamide

C22H21ClFN5O2 — CID 175135908

IUPACN-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(4-fluorophenyl)pyrimidin-2-yl]-2-methylmorpholine-4-carboxamide
SMILESCc1cc(-c2cnc(NC(=O)N3CCOC(C)C3)nc2-c2ccc(F)cc2)cc(Cl)n1
InChIInChI=1S/C22H21ClFN5O2/c1-13-9-16(10-19(23)26-13)18-11-25-21(27-20(18)15-3-5-17(24)6-4-15)28-22(30)29-7-8-31-14(2)12-29/h3-6,9-11,14H,7-8,12H2,1-2H3,(H,25,27,28,30)
InChIKeyFEVLOPCJGGSBRD-UHFFFAOYSA-N
MW441.89 g/mol
LogP4.56
Rot. Bonds3

About N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(4-fluorophenyl)pyrimidin-2-yl]-2-methylmorpholine-4-carboxamide

N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(4-fluorophenyl)pyrimidin-2-yl]-2-methylmorpholine-4-carboxamide (PubChem CID 175135908) has the molecular formula C22H21ClFN5O2 and a molecular weight of 441.89 g/mol. Its IUPAC name is N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(4-fluorophenyl)pyrimidin-2-yl]-2-methylmorpholine-4-carboxamide.

Molecular Properties

Compound NameN-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(4-fluorophenyl)pyrimidin-2-yl]-2-methylmorpholine-4-carboxamide
PubChem CID175135908
Molecular FormulaC22H21ClFN5O2
Molecular Weight441.89 g/mol
Exact Mass441.14
IUPAC NameN-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(4-fluorophenyl)pyrimidin-2-yl]-2-methylmorpholine-4-carboxamide
SMILESCc1cc(-c2cnc(NC(=O)N3CCOC(C)C3)nc2-c2ccc(F)cc2)cc(Cl)n1
InChIInChI=1S/C22H21ClFN5O2/c1-13-9-16(10-19(23)26-13)18-11-25-21(27-20(18)15-3-5-17(24)6-4-15)28-22(30)29-7-8-31-14(2)12-29/h3-6,9-11,14H,7-8,12H2,1-2H3,(H,25,27,28,30)
InChIKeyFEVLOPCJGGSBRD-UHFFFAOYSA-N
XLogP4.56
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.89
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(4-fluorophenyl)pyrimidin-2-yl]-2-methylmorpholine-4-carboxamide?
The IUPAC name of N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(4-fluorophenyl)pyrimidin-2-yl]-2-methylmorpholine-4-carboxamide (CID 175135908) is N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(4-fluorophenyl)pyrimidin-2-yl]-2-methylmorpholine-4-carboxamide.
What is the SMILES notation for N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(4-fluorophenyl)pyrimidin-2-yl]-2-methylmorpholine-4-carboxamide?
The canonical SMILES for N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(4-fluorophenyl)pyrimidin-2-yl]-2-methylmorpholine-4-carboxamide is Cc1cc(-c2cnc(NC(=O)N3CCOC(C)C3)nc2-c2ccc(F)cc2)cc(Cl)n1.
What is the InChIKey of N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(4-fluorophenyl)pyrimidin-2-yl]-2-methylmorpholine-4-carboxamide?
The InChIKey is FEVLOPCJGGSBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O2/c1-13-9-16(10-19(23)26-13)18-11-25-21(27-20(18)15-3-5-17(24)6-4-15)28-22(30)29-7-8-31-14(2)12-29/h3-6,9-11,14H,7-8,12H2,1-2H3,(H,25,27,28,30).
What are the key properties of N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(4-fluorophenyl)pyrimidin-2-yl]-2-methylmorpholine-4-carboxamide?
N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(4-fluorophenyl)pyrimidin-2-yl]-2-methylmorpholine-4-carboxamide has a molecular weight of 441.89 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(4-fluorophenyl)pyrimidin-2-yl]-2-methylmorpholine-4-carboxamide is sourced from PubChem (CID 175135908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).