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

C24H25N5O4 — CID 118724769

IUPAC4-[[[4-(4-amino-3-nitrophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESNc1ccc(-c2cc(-c3ccccc3)nc(NCC3CCC(C(=O)O)CC3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H25N5O4/c25-19-11-10-18(12-22(19)29(32)33)21-13-20(16-4-2-1-3-5-16)27-24(28-21)26-14-15-6-8-17(9-7-15)23(30)31/h1-5,10-13,15,17H,6-9,14,25H2,(H,30,31)(H,26,27,28)
InChIKeyRFOKLKNGIPKNDF-UHFFFAOYSA-N
MW447.50 g/mol
LogP4.60
Rot. Bonds7

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

4-[[[4-(4-amino-3-nitrophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 118724769) has the molecular formula C24H25N5O4 and a molecular weight of 447.50 g/mol. Its IUPAC name is 4-[[[4-(4-amino-3-nitrophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[4-(4-amino-3-nitrophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID118724769
Molecular FormulaC24H25N5O4
Molecular Weight447.50 g/mol
Exact Mass447.19
IUPAC Name4-[[[4-(4-amino-3-nitrophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESNc1ccc(-c2cc(-c3ccccc3)nc(NCC3CCC(C(=O)O)CC3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H25N5O4/c25-19-11-10-18(12-22(19)29(32)33)21-13-20(16-4-2-1-3-5-16)27-24(28-21)26-14-15-6-8-17(9-7-15)23(30)31/h1-5,10-13,15,17H,6-9,14,25H2,(H,30,31)(H,26,27,28)
InChIKeyRFOKLKNGIPKNDF-UHFFFAOYSA-N
XLogP4.60
TPSA144.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(4-amino-3-nitrophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[4-(4-amino-3-nitrophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid (CID 118724769) is 4-[[[4-(4-amino-3-nitrophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[4-(4-amino-3-nitrophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[4-(4-amino-3-nitrophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid is Nc1ccc(-c2cc(-c3ccccc3)nc(NCC3CCC(C(=O)O)CC3)n2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[[[4-(4-amino-3-nitrophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is RFOKLKNGIPKNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4/c25-19-11-10-18(12-22(19)29(32)33)21-13-20(16-4-2-1-3-5-16)27-24(28-21)26-14-15-6-8-17(9-7-15)23(30)31/h1-5,10-13,15,17H,6-9,14,25H2,(H,30,31)(H,26,27,28).
What are the key properties of 4-[[[4-(4-amino-3-nitrophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[4-(4-amino-3-nitrophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 447.50 g/mol, XLogP of 4.60, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(4-amino-3-nitrophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118724769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).