5-(2-chloro-6-methyl-4-pyridinyl)-4-(4-fluorophenyl)pyrimidin-2-amine;N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(4-fluorophenyl)pyrimidin-2-yl]morpholine-4-carboxamide;methane;morpholine

C43H48Cl2F2N10O3 — CID 163977717

IUPAC5-(2-chloro-6-methyl-4-pyridinyl)-4-(4-fluorophenyl)pyrimidin-2-amine;N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(4-fluorophenyl)pyrimidin-2-yl]morpholine-4-carboxamide;methane;morpholine
SMILESC.C.C1COCCN1.Cc1cc(-c2cnc(N)nc2-c2ccc(F)cc2)cc(Cl)n1.Cc1cc(-c2cnc(NC(=O)N3CCOCC3)nc2-c2ccc(F)cc2)cc(Cl)n1
InChIInChI=1S/C21H19ClFN5O2.C16H12ClFN4.C4H9NO.2CH4/c1-13-10-15(11-18(22)25-13)17-12-24-20(27-21(29)28-6-8-30-9-7-28)26-19(17)14-2-4-16(23)5-3-14;1-9-6-11(7-14(17)21-9)13-8-20-16(19)22-15(13)10-2-4-12(18)5-3-10;1-3-6-4-2-5-1;;/h2-5,10-12H,6-9H2,1H3,(H,24,26,27,29);2-8H,1H3,(H2,19,20,22);5H,1-4H2;2*1H4
InChIKeySVQHDISIEOETIU-UHFFFAOYSA-N
MW861.83 g/mol
LogP8.94
Rot. Bonds5

About 5-(2-chloro-6-methyl-4-pyridinyl)-4-(4-fluorophenyl)pyrimidin-2-amine;N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(4-fluorophenyl)pyrimidin-2-yl]morpholine-4-carboxamide;methane;morpholine

5-(2-chloro-6-methyl-4-pyridinyl)-4-(4-fluorophenyl)pyrimidin-2-amine;N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(4-fluorophenyl)pyrimidin-2-yl]morpholine-4-carboxamide;methane;morpholine (PubChem CID 163977717) has the molecular formula C43H48Cl2F2N10O3 and a molecular weight of 861.83 g/mol. Its IUPAC name is 5-(2-chloro-6-methyl-4-pyridinyl)-4-(4-fluorophenyl)pyrimidin-2-amine;N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(4-fluorophenyl)pyrimidin-2-yl]morpholine-4-carboxamide;methane;morpholine.

Molecular Properties

Compound Name5-(2-chloro-6-methyl-4-pyridinyl)-4-(4-fluorophenyl)pyrimidin-2-amine;N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(4-fluorophenyl)pyrimidin-2-yl]morpholine-4-carboxamide;methane;morpholine
PubChem CID163977717
Molecular FormulaC43H48Cl2F2N10O3
Molecular Weight861.83 g/mol
Exact Mass860.33
IUPAC Name5-(2-chloro-6-methyl-4-pyridinyl)-4-(4-fluorophenyl)pyrimidin-2-amine;N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(4-fluorophenyl)pyrimidin-2-yl]morpholine-4-carboxamide;methane;morpholine
SMILESC.C.C1COCCN1.Cc1cc(-c2cnc(N)nc2-c2ccc(F)cc2)cc(Cl)n1.Cc1cc(-c2cnc(NC(=O)N3CCOCC3)nc2-c2ccc(F)cc2)cc(Cl)n1
InChIInChI=1S/C21H19ClFN5O2.C16H12ClFN4.C4H9NO.2CH4/c1-13-10-15(11-18(22)25-13)17-12-24-20(27-21(29)28-6-8-30-9-7-28)26-19(17)14-2-4-16(23)5-3-14;1-9-6-11(7-14(17)21-9)13-8-20-16(19)22-15(13)10-2-4-12(18)5-3-10;1-3-6-4-2-5-1;;/h2-5,10-12H,6-9H2,1H3,(H,24,26,27,29);2-8H,1H3,(H2,19,20,22);5H,1-4H2;2*1H4
InChIKeySVQHDISIEOETIU-UHFFFAOYSA-N
XLogP8.94
TPSA166.19 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500861.83
LogP ≤ 58.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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 5-(2-chloro-6-methyl-4-pyridinyl)-4-(4-fluorophenyl)pyrimidin-2-amine;N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(4-fluorophenyl)pyrimidin-2-yl]morpholine-4-carboxamide;methane;morpholine?
The IUPAC name of 5-(2-chloro-6-methyl-4-pyridinyl)-4-(4-fluorophenyl)pyrimidin-2-amine;N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(4-fluorophenyl)pyrimidin-2-yl]morpholine-4-carboxamide;methane;morpholine (CID 163977717) is 5-(2-chloro-6-methyl-4-pyridinyl)-4-(4-fluorophenyl)pyrimidin-2-amine;N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(4-fluorophenyl)pyrimidin-2-yl]morpholine-4-carboxamide;methane;morpholine.
What is the SMILES notation for 5-(2-chloro-6-methyl-4-pyridinyl)-4-(4-fluorophenyl)pyrimidin-2-amine;N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(4-fluorophenyl)pyrimidin-2-yl]morpholine-4-carboxamide;methane;morpholine?
The canonical SMILES for 5-(2-chloro-6-methyl-4-pyridinyl)-4-(4-fluorophenyl)pyrimidin-2-amine;N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(4-fluorophenyl)pyrimidin-2-yl]morpholine-4-carboxamide;methane;morpholine is C.C.C1COCCN1.Cc1cc(-c2cnc(N)nc2-c2ccc(F)cc2)cc(Cl)n1.Cc1cc(-c2cnc(NC(=O)N3CCOCC3)nc2-c2ccc(F)cc2)cc(Cl)n1.
What is the InChIKey of 5-(2-chloro-6-methyl-4-pyridinyl)-4-(4-fluorophenyl)pyrimidin-2-amine;N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(4-fluorophenyl)pyrimidin-2-yl]morpholine-4-carboxamide;methane;morpholine?
The InChIKey is SVQHDISIEOETIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN5O2.C16H12ClFN4.C4H9NO.2CH4/c1-13-10-15(11-18(22)25-13)17-12-24-20(27-21(29)28-6-8-30-9-7-28)26-19(17)14-2-4-16(23)5-3-14;1-9-6-11(7-14(17)21-9)13-8-20-16(19)22-15(13)10-2-4-12(18)5-3-10;1-3-6-4-2-5-1;;/h2-5,10-12H,6-9H2,1H3,(H,24,26,27,29);2-8H,1H3,(H2,19,20,22);5H,1-4H2;2*1H4.
What are the key properties of 5-(2-chloro-6-methyl-4-pyridinyl)-4-(4-fluorophenyl)pyrimidin-2-amine;N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(4-fluorophenyl)pyrimidin-2-yl]morpholine-4-carboxamide;methane;morpholine?
5-(2-chloro-6-methyl-4-pyridinyl)-4-(4-fluorophenyl)pyrimidin-2-amine;N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(4-fluorophenyl)pyrimidin-2-yl]morpholine-4-carboxamide;methane;morpholine has a molecular weight of 861.83 g/mol, XLogP of 8.94, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-6-methyl-4-pyridinyl)-4-(4-fluorophenyl)pyrimidin-2-amine;N-[5-(2-chloro-6-methyl-4-pyridinyl)-4-(4-fluorophenyl)pyrimidin-2-yl]morpholine-4-carboxamide;methane;morpholine is sourced from PubChem (CID 163977717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).