4-[[[4-(3-acetylphenyl)-6-(benzylamino)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide

C27H31N5O2 — CID 118724802

IUPAC4-[[[4-(3-acetylphenyl)-6-(benzylamino)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide
SMILESCC(=O)c1cccc(-c2cc(NCc3ccccc3)nc(NCC3CCC(C(N)=O)CC3)n2)c1
InChIInChI=1S/C27H31N5O2/c1-18(33)22-8-5-9-23(14-22)24-15-25(29-16-19-6-3-2-4-7-19)32-27(31-24)30-17-20-10-12-21(13-11-20)26(28)34/h2-9,14-15,20-21H,10-13,16-17H2,1H3,(H2,28,34)(H2,29,30,31,32)
InChIKeyLMCROPORCNMTHB-UHFFFAOYSA-N
MW457.58 g/mol
LogP4.66
Rot. Bonds9

About 4-[[[4-(3-acetylphenyl)-6-(benzylamino)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide

4-[[[4-(3-acetylphenyl)-6-(benzylamino)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide (PubChem CID 118724802) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 4-[[[4-(3-acetylphenyl)-6-(benzylamino)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[[4-(3-acetylphenyl)-6-(benzylamino)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide
PubChem CID118724802
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name4-[[[4-(3-acetylphenyl)-6-(benzylamino)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide
SMILESCC(=O)c1cccc(-c2cc(NCc3ccccc3)nc(NCC3CCC(C(N)=O)CC3)n2)c1
InChIInChI=1S/C27H31N5O2/c1-18(33)22-8-5-9-23(14-22)24-15-25(29-16-19-6-3-2-4-7-19)32-27(31-24)30-17-20-10-12-21(13-11-20)26(28)34/h2-9,14-15,20-21H,10-13,16-17H2,1H3,(H2,28,34)(H2,29,30,31,32)
InChIKeyLMCROPORCNMTHB-UHFFFAOYSA-N
XLogP4.66
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[[4-(3-acetylphenyl)-6-(benzylamino)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(3-acetylphenyl)-6-(benzylamino)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[[[4-(3-acetylphenyl)-6-(benzylamino)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide (CID 118724802) is 4-[[[4-(3-acetylphenyl)-6-(benzylamino)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[[4-(3-acetylphenyl)-6-(benzylamino)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[[4-(3-acetylphenyl)-6-(benzylamino)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide is CC(=O)c1cccc(-c2cc(NCc3ccccc3)nc(NCC3CCC(C(N)=O)CC3)n2)c1.
What is the InChIKey of 4-[[[4-(3-acetylphenyl)-6-(benzylamino)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide?
The InChIKey is LMCROPORCNMTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-18(33)22-8-5-9-23(14-22)24-15-25(29-16-19-6-3-2-4-7-19)32-27(31-24)30-17-20-10-12-21(13-11-20)26(28)34/h2-9,14-15,20-21H,10-13,16-17H2,1H3,(H2,28,34)(H2,29,30,31,32).
What are the key properties of 4-[[[4-(3-acetylphenyl)-6-(benzylamino)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide?
4-[[[4-(3-acetylphenyl)-6-(benzylamino)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide has a molecular weight of 457.58 g/mol, XLogP of 4.66, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(3-acetylphenyl)-6-(benzylamino)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 118724802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).