4-[3-(3-cyclohexylpropanoylamino)anilino]-3-methyl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide

C27H35N5O2 — CID 146295606

IUPAC4-[3-(3-cyclohexylpropanoylamino)anilino]-3-methyl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide
SMILESCc1cc(C(=O)NC2=NCCCN2)ccc1Nc1cccc(NC(=O)CCC2CCCCC2)c1
InChIInChI=1S/C27H35N5O2/c1-19-17-21(26(34)32-27-28-15-6-16-29-27)12-13-24(19)30-22-9-5-10-23(18-22)31-25(33)14-11-20-7-3-2-4-8-20/h5,9-10,12-13,17-18,20,30H,2-4,6-8,11,14-16H2,1H3,(H,31,33)(H2,28,29,32,34)
InChIKeyVQOBWNMMIQSNQK-UHFFFAOYSA-N
MW461.61 g/mol
LogP5.12
Rot. Bonds7

About 4-[3-(3-cyclohexylpropanoylamino)anilino]-3-methyl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide

4-[3-(3-cyclohexylpropanoylamino)anilino]-3-methyl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide (PubChem CID 146295606) has the molecular formula C27H35N5O2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 4-[3-(3-cyclohexylpropanoylamino)anilino]-3-methyl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide.

Molecular Properties

Compound Name4-[3-(3-cyclohexylpropanoylamino)anilino]-3-methyl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide
PubChem CID146295606
Molecular FormulaC27H35N5O2
Molecular Weight461.61 g/mol
Exact Mass461.28
IUPAC Name4-[3-(3-cyclohexylpropanoylamino)anilino]-3-methyl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide
SMILESCc1cc(C(=O)NC2=NCCCN2)ccc1Nc1cccc(NC(=O)CCC2CCCCC2)c1
InChIInChI=1S/C27H35N5O2/c1-19-17-21(26(34)32-27-28-15-6-16-29-27)12-13-24(19)30-22-9-5-10-23(18-22)31-25(33)14-11-20-7-3-2-4-8-20/h5,9-10,12-13,17-18,20,30H,2-4,6-8,11,14-16H2,1H3,(H,31,33)(H2,28,29,32,34)
InChIKeyVQOBWNMMIQSNQK-UHFFFAOYSA-N
XLogP5.12
TPSA94.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 55.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-[3-(3-cyclohexylpropanoylamino)anilino]-3-methyl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide with MolForge

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Related Compounds

3-methyl-4-[3-(5-methylhexanoyl)anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide
CID 167645173
3-cyclopropyl-4-[4-methyl-3-(4-methylpentanoylamino)anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide
CID 146300556
3-cyclopropyl-4-[3-(1-hydroxypropan-2-ylcarbamoyl)anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide
CID 146295658
4-[3-[2-(3-cyclohexylpropyl)tetrazol-5-yl]anilino]-3-cyclopropyl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide
CID 146295671
3-cyclopropyl-4-[3-[(1-methylcyclopropyl)carbamoyl]anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide
CID 146295630
3-cyclohexyl-N-[3-(propanoylamino)phenyl]propanamide
CID 46568170
3-cyclopropyl-4-[3-(6-methylheptanoyl)anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide
CID 167622489
N-[5-(3-cyclohexylpropanoylamino)-2-methylphenyl]quinoxaline-6-carboxamide
CID 22057992
4-[3-(piperidin-4-ylmethoxy)anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide
CID 162348631
4-[3-(3-methylpyrrolidine-1-carbonyl)anilino]-3-propan-2-yl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide
CID 153391581
methyl 4-(3-cyclohexylpropanoylamino)-3-methylbenzoate
CID 38091591
N-phenyl-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzamide
CID 173309503

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-cyclohexylpropanoylamino)anilino]-3-methyl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide?
The IUPAC name of 4-[3-(3-cyclohexylpropanoylamino)anilino]-3-methyl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide (CID 146295606) is 4-[3-(3-cyclohexylpropanoylamino)anilino]-3-methyl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide.
What is the SMILES notation for 4-[3-(3-cyclohexylpropanoylamino)anilino]-3-methyl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide?
The canonical SMILES for 4-[3-(3-cyclohexylpropanoylamino)anilino]-3-methyl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide is Cc1cc(C(=O)NC2=NCCCN2)ccc1Nc1cccc(NC(=O)CCC2CCCCC2)c1.
What is the InChIKey of 4-[3-(3-cyclohexylpropanoylamino)anilino]-3-methyl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide?
The InChIKey is VQOBWNMMIQSNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O2/c1-19-17-21(26(34)32-27-28-15-6-16-29-27)12-13-24(19)30-22-9-5-10-23(18-22)31-25(33)14-11-20-7-3-2-4-8-20/h5,9-10,12-13,17-18,20,30H,2-4,6-8,11,14-16H2,1H3,(H,31,33)(H2,28,29,32,34).
What are the key properties of 4-[3-(3-cyclohexylpropanoylamino)anilino]-3-methyl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide?
4-[3-(3-cyclohexylpropanoylamino)anilino]-3-methyl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide has a molecular weight of 461.61 g/mol, XLogP of 5.12, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-cyclohexylpropanoylamino)anilino]-3-methyl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide is sourced from PubChem (CID 146295606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).