N-[(3-chloro-4-fluorophenyl)methyl]-6-[(5S)-5-[4-[[(2S)-2-hydroxypropyl]amino]cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide

C25H31ClFN5O3 — CID 89156873

About N-[(3-chloro-4-fluorophenyl)methyl]-6-[(5S)-5-[4-[[(2S)-2-hydroxypropyl]amino]cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide

N-[(3-chloro-4-fluorophenyl)methyl]-6-[(5S)-5-[4-[[(2S)-2-hydroxypropyl]amino]cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide (PubChem CID 89156873) has the molecular formula C25H31ClFN5O3 and a molecular weight of 504.01 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-6-[(5S)-5-[4-[[(2S)-2-hydroxypropyl]amino]cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(3-chloro-4-fluorophenyl)methyl]-6-[(5S)-5-[4-[[(2S)-2-hydroxypropyl]amino]cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide
• PubChem CID: 89156873
• Molecular Formula: C25H31ClFN5O3
• Molecular Weight: 504.01 g/mol
• Exact Mass: 503.21
• IUPAC Name: N-[(3-chloro-4-fluorophenyl)methyl]-6-[(5S)-5-[4-[[(2S)-2-hydroxypropyl]amino]cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide
• SMILES: Cc1nc(C(=O)NCc2ccc(F)c(Cl)c2)cc(C2=NO[C@H](C3CCC(NC[C@H](C)O)CC3)C2)n1
• InChI: InChI=1S/C25H31ClFN5O3/c1-14(33)12-28-18-6-4-17(5-7-18)24-11-22(32-35-24)21-10-23(31-15(2)30-21)25(34)29-13-16-3-8-20(27)19(26)9-16/h3,8-10,14,17-18,24,28,33H,4-7,11-13H2,1-2H3,(H,29,34)/t14-,17?,18?,24-/m0/s1
• InChIKey: FOXWXZGREIXOKB-BOZXRTAESA-N
• XLogP: 3.53
• TPSA: 108.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.01
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-6-[(5S)-5-[4-[[(2S)-2-hydroxypropyl]amino]cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide?

The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-6-[(5S)-5-[4-[[(2S)-2-hydroxypropyl]amino]cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide (CID 89156873) is N-[(3-chloro-4-fluorophenyl)methyl]-6-[(5S)-5-[4-[[(2S)-2-hydroxypropyl]amino]cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide.

What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-6-[(5S)-5-[4-[[(2S)-2-hydroxypropyl]amino]cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide?

The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-6-[(5S)-5-[4-[[(2S)-2-hydroxypropyl]amino]cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide is Cc1nc(C(=O)NCc2ccc(F)c(Cl)c2)cc(C2=NO[C@H](C3CCC(NC[C@H](C)O)CC3)C2)n1.

What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-6-[(5S)-5-[4-[[(2S)-2-hydroxypropyl]amino]cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide?

The InChIKey is FOXWXZGREIXOKB-BOZXRTAESA-N. The full InChI is InChI=1S/C25H31ClFN5O3/c1-14(33)12-28-18-6-4-17(5-7-18)24-11-22(32-35-24)21-10-23(31-15(2)30-21)25(34)29-13-16-3-8-20(27)19(26)9-16/h3,8-10,14,17-18,24,28,33H,4-7,11-13H2,1-2H3,(H,29,34)/t14-,17?,18?,24-/m0/s1.

What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-6-[(5S)-5-[4-[[(2S)-2-hydroxypropyl]amino]cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide?

N-[(3-chloro-4-fluorophenyl)methyl]-6-[(5S)-5-[4-[[(2S)-2-hydroxypropyl]amino]cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide has a molecular weight of 504.01 g/mol, XLogP of 3.53, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-chloro-4-fluorophenyl)methyl]-6-[(5S)-5-[4-[[(2S)-2-hydroxypropyl]amino]cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 89156873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).