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

C26H34FN5O4 — CID 89157228

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

N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[5-[4-[[(2S)-2-hydroxypropyl]amino]cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide (PubChem CID 89157228) has the molecular formula C26H34FN5O4 and a molecular weight of 499.59 g/mol. Its IUPAC name is N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[5-[4-[[(2S)-2-hydroxypropyl]amino]cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[5-[4-[[(2S)-2-hydroxypropyl]amino]cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide
• PubChem CID: 89157228
• Molecular Formula: C26H34FN5O4
• Molecular Weight: 499.59 g/mol
• Exact Mass: 499.26
• IUPAC Name: N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[5-[4-[[(2S)-2-hydroxypropyl]amino]cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide
• SMILES: COc1cc(CNC(=O)c2cc(C3=NOC(C4CCC(NC[C@H](C)O)CC4)C3)nc(C)n2)ccc1F
• InChI: InChI=1S/C26H34FN5O4/c1-15(33)13-28-19-7-5-18(6-8-19)24-12-22(32-36-24)21-11-23(31-16(2)30-21)26(34)29-14-17-4-9-20(27)25(10-17)35-3/h4,9-11,15,18-19,24,28,33H,5-8,12-14H2,1-3H3,(H,29,34)/t15-,18?,19?,24?/m0/s1
• InChIKey: NALSXWIORWVZNL-UBVADLSRSA-N
• XLogP: 2.88
• TPSA: 117.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.59
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[5-[4-[[(2S)-2-hydroxypropyl]amino]cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide (CID 89157228) is N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[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-[(4-fluoro-3-methoxyphenyl)methyl]-6-[5-[4-[[(2S)-2-hydroxypropyl]amino]cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide?

The canonical SMILES for N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[5-[4-[[(2S)-2-hydroxypropyl]amino]cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide is COc1cc(CNC(=O)c2cc(C3=NOC(C4CCC(NC[C@H](C)O)CC4)C3)nc(C)n2)ccc1F.

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

The InChIKey is NALSXWIORWVZNL-UBVADLSRSA-N. The full InChI is InChI=1S/C26H34FN5O4/c1-15(33)13-28-19-7-5-18(6-8-19)24-12-22(32-36-24)21-11-23(31-16(2)30-21)26(34)29-14-17-4-9-20(27)25(10-17)35-3/h4,9-11,15,18-19,24,28,33H,5-8,12-14H2,1-3H3,(H,29,34)/t15-,18?,19?,24?/m0/s1.

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

N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[5-[4-[[(2S)-2-hydroxypropyl]amino]cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide has a molecular weight of 499.59 g/mol, XLogP of 2.88, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[5-[4-[[(2S)-2-hydroxypropyl]amino]cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 89157228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).