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

C27H35N5O2 — CID 146300556

IUPAC3-cyclopropyl-4-[4-methyl-3-(4-methylpentanoylamino)anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide
SMILESCc1ccc(Nc2ccc(C(=O)NC3=NCCCN3)cc2C2CC2)cc1NC(=O)CCC(C)C
InChIInChI=1S/C27H35N5O2/c1-17(2)5-12-25(33)31-24-16-21(10-6-18(24)3)30-23-11-9-20(15-22(23)19-7-8-19)26(34)32-27-28-13-4-14-29-27/h6,9-11,15-17,19,30H,4-5,7-8,12-14H2,1-3H3,(H,31,33)(H2,28,29,32,34)
InChIKeyWFPVSYPLEDCODV-UHFFFAOYSA-N
MW461.61 g/mol
LogP5.07
Rot. Bonds8

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

3-cyclopropyl-4-[4-methyl-3-(4-methylpentanoylamino)anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide (PubChem CID 146300556) has the molecular formula C27H35N5O2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 3-cyclopropyl-4-[4-methyl-3-(4-methylpentanoylamino)anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide.

Molecular Properties

Compound Name3-cyclopropyl-4-[4-methyl-3-(4-methylpentanoylamino)anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide
PubChem CID146300556
Molecular FormulaC27H35N5O2
Molecular Weight461.61 g/mol
Exact Mass461.28
IUPAC Name3-cyclopropyl-4-[4-methyl-3-(4-methylpentanoylamino)anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide
SMILESCc1ccc(Nc2ccc(C(=O)NC3=NCCCN3)cc2C2CC2)cc1NC(=O)CCC(C)C
InChIInChI=1S/C27H35N5O2/c1-17(2)5-12-25(33)31-24-16-21(10-6-18(24)3)30-23-11-9-20(15-22(23)19-7-8-19)26(34)32-27-28-13-4-14-29-27/h6,9-11,15-17,19,30H,4-5,7-8,12-14H2,1-3H3,(H,31,33)(H2,28,29,32,34)
InChIKeyWFPVSYPLEDCODV-UHFFFAOYSA-N
XLogP5.07
TPSA94.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 55.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-cyclopropyl-4-[3-(6-methylheptanoyl)anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide
CID 167622489
3-cyclopropyl-4-[3-(1-hydroxypropan-2-ylcarbamoyl)anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide
CID 146295658
3-cyclopropyl-4-[3-[(1-methylcyclopropyl)carbamoyl]anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide
CID 146295630
3-methyl-4-[3-(5-methylhexanoyl)anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide
CID 167645173
2-methyl-N-(3-methylbutyl)-5-[4-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)anilino]benzamide
CID 162348627
4-[3-(3-cyclohexylpropanoylamino)anilino]-3-methyl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide
CID 146295606
5-[2-cyclopropyl-4-(pyrimidin-2-ylcarbamoyl)anilino]-2-methyl-N-(3-methylbutyl)benzamide
CID 175161103
3-cyclopropyl-N-(4,5-dihydro-1H-imidazol-2-yl)-4-[3-[2-(oxan-4-yl)ethylcarbamoyl]anilino]benzamide
CID 155586831
4-[3-[2-(3-cyclohexylpropyl)tetrazol-5-yl]anilino]-3-cyclopropyl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide
CID 146295671
4-[3-(3-methylpyrrolidine-1-carbonyl)anilino]-3-propan-2-yl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide
CID 153391581
4-[3-(4-ethylheptylsulfonyl)anilino]-3-propan-2-yl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide
CID 153391541
3-cyclopropyl-4-[3-(2-cyclopropylacetyl)anilino]-N-(6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)benzamide
CID 167684512

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-4-[4-methyl-3-(4-methylpentanoylamino)anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide?
The IUPAC name of 3-cyclopropyl-4-[4-methyl-3-(4-methylpentanoylamino)anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide (CID 146300556) is 3-cyclopropyl-4-[4-methyl-3-(4-methylpentanoylamino)anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide.
What is the SMILES notation for 3-cyclopropyl-4-[4-methyl-3-(4-methylpentanoylamino)anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide?
The canonical SMILES for 3-cyclopropyl-4-[4-methyl-3-(4-methylpentanoylamino)anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide is Cc1ccc(Nc2ccc(C(=O)NC3=NCCCN3)cc2C2CC2)cc1NC(=O)CCC(C)C.
What is the InChIKey of 3-cyclopropyl-4-[4-methyl-3-(4-methylpentanoylamino)anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide?
The InChIKey is WFPVSYPLEDCODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O2/c1-17(2)5-12-25(33)31-24-16-21(10-6-18(24)3)30-23-11-9-20(15-22(23)19-7-8-19)26(34)32-27-28-13-4-14-29-27/h6,9-11,15-17,19,30H,4-5,7-8,12-14H2,1-3H3,(H,31,33)(H2,28,29,32,34).
What are the key properties of 3-cyclopropyl-4-[4-methyl-3-(4-methylpentanoylamino)anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide?
3-cyclopropyl-4-[4-methyl-3-(4-methylpentanoylamino)anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide has a molecular weight of 461.61 g/mol, XLogP of 5.07, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-4-[4-methyl-3-(4-methylpentanoylamino)anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide is sourced from PubChem (CID 146300556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).