N-benzyl-N-cyclohexyl-4-(2-fluorophenyl)-2-thiomorpholin-4-ylpyrimidine-5-carboxamide

C28H31FN4OS — CID 11496851

IUPACN-benzyl-N-cyclohexyl-4-(2-fluorophenyl)-2-thiomorpholin-4-ylpyrimidine-5-carboxamide
SMILESO=C(c1cnc(N2CCSCC2)nc1-c1ccccc1F)N(Cc1ccccc1)C1CCCCC1
InChIInChI=1S/C28H31FN4OS/c29-25-14-8-7-13-23(25)26-24(19-30-28(31-26)32-15-17-35-18-16-32)27(34)33(22-11-5-2-6-12-22)20-21-9-3-1-4-10-21/h1,3-4,7-10,13-14,19,22H,2,5-6,11-12,15-18,20H2
InChIKeyTWTDEYJAZNBLED-UHFFFAOYSA-N
MW490.65 g/mol
LogP5.81
Rot. Bonds6

About N-benzyl-N-cyclohexyl-4-(2-fluorophenyl)-2-thiomorpholin-4-ylpyrimidine-5-carboxamide

N-benzyl-N-cyclohexyl-4-(2-fluorophenyl)-2-thiomorpholin-4-ylpyrimidine-5-carboxamide (PubChem CID 11496851) has the molecular formula C28H31FN4OS and a molecular weight of 490.65 g/mol. Its IUPAC name is N-benzyl-N-cyclohexyl-4-(2-fluorophenyl)-2-thiomorpholin-4-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-cyclohexyl-4-(2-fluorophenyl)-2-thiomorpholin-4-ylpyrimidine-5-carboxamide
PubChem CID11496851
Molecular FormulaC28H31FN4OS
Molecular Weight490.65 g/mol
Exact Mass490.22
IUPAC NameN-benzyl-N-cyclohexyl-4-(2-fluorophenyl)-2-thiomorpholin-4-ylpyrimidine-5-carboxamide
SMILESO=C(c1cnc(N2CCSCC2)nc1-c1ccccc1F)N(Cc1ccccc1)C1CCCCC1
InChIInChI=1S/C28H31FN4OS/c29-25-14-8-7-13-23(25)26-24(19-30-28(31-26)32-15-17-35-18-16-32)27(34)33(22-11-5-2-6-12-22)20-21-9-3-1-4-10-21/h1,3-4,7-10,13-14,19,22H,2,5-6,11-12,15-18,20H2
InChIKeyTWTDEYJAZNBLED-UHFFFAOYSA-N
XLogP5.81
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.65
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-cyclohexyl-4-(2-fluorophenyl)-2-thiomorpholin-4-ylpyrimidine-5-carboxamide?
The IUPAC name of N-benzyl-N-cyclohexyl-4-(2-fluorophenyl)-2-thiomorpholin-4-ylpyrimidine-5-carboxamide (CID 11496851) is N-benzyl-N-cyclohexyl-4-(2-fluorophenyl)-2-thiomorpholin-4-ylpyrimidine-5-carboxamide.
What is the SMILES notation for N-benzyl-N-cyclohexyl-4-(2-fluorophenyl)-2-thiomorpholin-4-ylpyrimidine-5-carboxamide?
The canonical SMILES for N-benzyl-N-cyclohexyl-4-(2-fluorophenyl)-2-thiomorpholin-4-ylpyrimidine-5-carboxamide is O=C(c1cnc(N2CCSCC2)nc1-c1ccccc1F)N(Cc1ccccc1)C1CCCCC1.
What is the InChIKey of N-benzyl-N-cyclohexyl-4-(2-fluorophenyl)-2-thiomorpholin-4-ylpyrimidine-5-carboxamide?
The InChIKey is TWTDEYJAZNBLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4OS/c29-25-14-8-7-13-23(25)26-24(19-30-28(31-26)32-15-17-35-18-16-32)27(34)33(22-11-5-2-6-12-22)20-21-9-3-1-4-10-21/h1,3-4,7-10,13-14,19,22H,2,5-6,11-12,15-18,20H2.
What are the key properties of N-benzyl-N-cyclohexyl-4-(2-fluorophenyl)-2-thiomorpholin-4-ylpyrimidine-5-carboxamide?
N-benzyl-N-cyclohexyl-4-(2-fluorophenyl)-2-thiomorpholin-4-ylpyrimidine-5-carboxamide has a molecular weight of 490.65 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-cyclohexyl-4-(2-fluorophenyl)-2-thiomorpholin-4-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 11496851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).