N-[4-[[5-(3-tert-butylphenyl)-2-(hydroxyamino)-4,6-dihydro-1H-pyrimidin-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

C26H35F2N5O3 — CID 11663398

About N-[4-[[5-(3-tert-butylphenyl)-2-(hydroxyamino)-4,6-dihydro-1H-pyrimidin-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

N-[4-[[5-(3-tert-butylphenyl)-2-(hydroxyamino)-4,6-dihydro-1H-pyrimidin-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (PubChem CID 11663398) has the molecular formula C26H35F2N5O3 and a molecular weight of 503.59 g/mol. Its IUPAC name is N-[4-[[5-(3-tert-butylphenyl)-2-(hydroxyamino)-4,6-dihydro-1H-pyrimidin-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[5-(3-tert-butylphenyl)-2-(hydroxyamino)-4,6-dihydro-1H-pyrimidin-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
• PubChem CID: 11663398
• Molecular Formula: C26H35F2N5O3
• Molecular Weight: 503.59 g/mol
• Exact Mass: 503.27
• IUPAC Name: N-[4-[[5-(3-tert-butylphenyl)-2-(hydroxyamino)-4,6-dihydro-1H-pyrimidin-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
• SMILES: CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(C(C)(C)C)c2)CN=C(NO)NC1
• InChI: InChI=1S/C26H35F2N5O3/c1-16(34)32-22(10-17-8-20(27)12-21(28)9-17)23(35)13-31-26(14-29-24(33-36)30-15-26)19-7-5-6-18(11-19)25(2,3)4/h5-9,11-12,22-23,31,35-36H,10,13-15H2,1-4H3,(H,32,34)(H2,29,30,33)
• InChIKey: AKZYNNWFGMXQQW-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 118.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.59
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-(3-tert-butylphenyl)-2-(hydroxyamino)-4,6-dihydro-1H-pyrimidin-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?

The IUPAC name of N-[4-[[5-(3-tert-butylphenyl)-2-(hydroxyamino)-4,6-dihydro-1H-pyrimidin-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (CID 11663398) is N-[4-[[5-(3-tert-butylphenyl)-2-(hydroxyamino)-4,6-dihydro-1H-pyrimidin-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.

What is the SMILES notation for N-[4-[[5-(3-tert-butylphenyl)-2-(hydroxyamino)-4,6-dihydro-1H-pyrimidin-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?

The canonical SMILES for N-[4-[[5-(3-tert-butylphenyl)-2-(hydroxyamino)-4,6-dihydro-1H-pyrimidin-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(C(C)(C)C)c2)CN=C(NO)NC1.

What is the InChIKey of N-[4-[[5-(3-tert-butylphenyl)-2-(hydroxyamino)-4,6-dihydro-1H-pyrimidin-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?

The InChIKey is AKZYNNWFGMXQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F2N5O3/c1-16(34)32-22(10-17-8-20(27)12-21(28)9-17)23(35)13-31-26(14-29-24(33-36)30-15-26)19-7-5-6-18(11-19)25(2,3)4/h5-9,11-12,22-23,31,35-36H,10,13-15H2,1-4H3,(H,32,34)(H2,29,30,33).

What are the key properties of N-[4-[[5-(3-tert-butylphenyl)-2-(hydroxyamino)-4,6-dihydro-1H-pyrimidin-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?

N-[4-[[5-(3-tert-butylphenyl)-2-(hydroxyamino)-4,6-dihydro-1H-pyrimidin-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide has a molecular weight of 503.59 g/mol, XLogP of 2.09, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[5-(3-tert-butylphenyl)-2-(hydroxyamino)-4,6-dihydro-1H-pyrimidin-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 11663398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).