4-[[[4-(3-azidophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid

C24H24N6O2 — CID 118724397

IUPAC4-[[[4-(3-azidophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
SMILES[N-]=[N+]=Nc1cccc(-c2cc(-c3ccccc3)nc(NCC3CCC(C(=O)O)CC3)n2)c1
InChIInChI=1S/C24H24N6O2/c25-30-29-20-8-4-7-19(13-20)22-14-21(17-5-2-1-3-6-17)27-24(28-22)26-15-16-9-11-18(12-10-16)23(31)32/h1-8,13-14,16,18H,9-12,15H2,(H,31,32)(H,26,27,28)
InChIKeyNIZOQSOPJDPFMB-UHFFFAOYSA-N
MW428.50 g/mol
LogP6.06
Rot. Bonds7

About 4-[[[4-(3-azidophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[4-(3-azidophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 118724397) has the molecular formula C24H24N6O2 and a molecular weight of 428.50 g/mol. Its IUPAC name is 4-[[[4-(3-azidophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[4-(3-azidophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID118724397
Molecular FormulaC24H24N6O2
Molecular Weight428.50 g/mol
Exact Mass428.20
IUPAC Name4-[[[4-(3-azidophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
SMILES[N-]=[N+]=Nc1cccc(-c2cc(-c3ccccc3)nc(NCC3CCC(C(=O)O)CC3)n2)c1
InChIInChI=1S/C24H24N6O2/c25-30-29-20-8-4-7-19(13-20)22-14-21(17-5-2-1-3-6-17)27-24(28-22)26-15-16-9-11-18(12-10-16)23(31)32/h1-8,13-14,16,18H,9-12,15H2,(H,31,32)(H,26,27,28)
InChIKeyNIZOQSOPJDPFMB-UHFFFAOYSA-N
XLogP6.06
TPSA123.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.50
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(3-azidophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[4-(3-azidophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid (CID 118724397) is 4-[[[4-(3-azidophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[4-(3-azidophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[4-(3-azidophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid is [N-]=[N+]=Nc1cccc(-c2cc(-c3ccccc3)nc(NCC3CCC(C(=O)O)CC3)n2)c1.
What is the InChIKey of 4-[[[4-(3-azidophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is NIZOQSOPJDPFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2/c25-30-29-20-8-4-7-19(13-20)22-14-21(17-5-2-1-3-6-17)27-24(28-22)26-15-16-9-11-18(12-10-16)23(31)32/h1-8,13-14,16,18H,9-12,15H2,(H,31,32)(H,26,27,28).
What are the key properties of 4-[[[4-(3-azidophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[4-(3-azidophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 428.50 g/mol, XLogP of 6.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(3-azidophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118724397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).