N-[(3-amino-4-hydroxyphenyl)methyl]-2-methyl-6-[5-[4-(2-oxopropanoylamino)cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide

C25H30N6O5 — CID 123398310

About N-[(3-amino-4-hydroxyphenyl)methyl]-2-methyl-6-[5-[4-(2-oxopropanoylamino)cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide

N-[(3-amino-4-hydroxyphenyl)methyl]-2-methyl-6-[5-[4-(2-oxopropanoylamino)cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide (PubChem CID 123398310) has the molecular formula C25H30N6O5 and a molecular weight of 494.55 g/mol. Its IUPAC name is N-[(3-amino-4-hydroxyphenyl)methyl]-2-methyl-6-[5-[4-(2-oxopropanoylamino)cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(3-amino-4-hydroxyphenyl)methyl]-2-methyl-6-[5-[4-(2-oxopropanoylamino)cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide
• PubChem CID: 123398310
• Molecular Formula: C25H30N6O5
• Molecular Weight: 494.55 g/mol
• Exact Mass: 494.23
• IUPAC Name: N-[(3-amino-4-hydroxyphenyl)methyl]-2-methyl-6-[5-[4-(2-oxopropanoylamino)cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide
• SMILES: CC(=O)C(=O)NC1CCC(C2CC(c3cc(C(=O)NCc4ccc(O)c(N)c4)nc(C)n3)=NO2)CC1
• InChI: InChI=1S/C25H30N6O5/c1-13(32)24(34)30-17-6-4-16(5-7-17)23-11-20(31-36-23)19-10-21(29-14(2)28-19)25(35)27-12-15-3-8-22(33)18(26)9-15/h3,8-10,16-17,23,33H,4-7,11-12,26H2,1-2H3,(H,27,35)(H,30,34)
• InChIKey: MHEFSXKPMVEBNO-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 168.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.55
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3-amino-4-hydroxyphenyl)methyl]-2-methyl-6-[5-[4-(2-oxopropanoylamino)cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide?

The IUPAC name of N-[(3-amino-4-hydroxyphenyl)methyl]-2-methyl-6-[5-[4-(2-oxopropanoylamino)cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide (CID 123398310) is N-[(3-amino-4-hydroxyphenyl)methyl]-2-methyl-6-[5-[4-(2-oxopropanoylamino)cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide.

What is the SMILES notation for N-[(3-amino-4-hydroxyphenyl)methyl]-2-methyl-6-[5-[4-(2-oxopropanoylamino)cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide?

The canonical SMILES for N-[(3-amino-4-hydroxyphenyl)methyl]-2-methyl-6-[5-[4-(2-oxopropanoylamino)cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide is CC(=O)C(=O)NC1CCC(C2CC(c3cc(C(=O)NCc4ccc(O)c(N)c4)nc(C)n3)=NO2)CC1.

What is the InChIKey of N-[(3-amino-4-hydroxyphenyl)methyl]-2-methyl-6-[5-[4-(2-oxopropanoylamino)cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide?

The InChIKey is MHEFSXKPMVEBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O5/c1-13(32)24(34)30-17-6-4-16(5-7-17)23-11-20(31-36-23)19-10-21(29-14(2)28-19)25(35)27-12-15-3-8-22(33)18(26)9-15/h3,8-10,16-17,23,33H,4-7,11-12,26H2,1-2H3,(H,27,35)(H,30,34).

What are the key properties of N-[(3-amino-4-hydroxyphenyl)methyl]-2-methyl-6-[5-[4-(2-oxopropanoylamino)cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide?

N-[(3-amino-4-hydroxyphenyl)methyl]-2-methyl-6-[5-[4-(2-oxopropanoylamino)cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide has a molecular weight of 494.55 g/mol, XLogP of 1.76, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-amino-4-hydroxyphenyl)methyl]-2-methyl-6-[5-[4-(2-oxopropanoylamino)cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 123398310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).