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

C28H36N4O2 — CID 167622489

IUPAC3-cyclopropyl-4-[3-(6-methylheptanoyl)anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide
SMILESCC(C)CCCCC(=O)c1cccc(Nc2ccc(C(=O)NC3=NCCCN3)cc2C2CC2)c1
InChIInChI=1S/C28H36N4O2/c1-19(2)7-3-4-10-26(33)21-8-5-9-23(17-21)31-25-14-13-22(18-24(25)20-11-12-20)27(34)32-28-29-15-6-16-30-28/h5,8-9,13-14,17-20,31H,3-4,6-7,10-12,15-16H2,1-2H3,(H2,29,30,32,34)
InChIKeyMQGGYEIFDGTYKW-UHFFFAOYSA-N
MW460.62 g/mol
LogP5.79
Rot. Bonds10

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

3-cyclopropyl-4-[3-(6-methylheptanoyl)anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide (PubChem CID 167622489) has the molecular formula C28H36N4O2 and a molecular weight of 460.62 g/mol. Its IUPAC name is 3-cyclopropyl-4-[3-(6-methylheptanoyl)anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide.

Molecular Properties

Compound Name3-cyclopropyl-4-[3-(6-methylheptanoyl)anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide
PubChem CID167622489
Molecular FormulaC28H36N4O2
Molecular Weight460.62 g/mol
Exact Mass460.28
IUPAC Name3-cyclopropyl-4-[3-(6-methylheptanoyl)anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide
SMILESCC(C)CCCCC(=O)c1cccc(Nc2ccc(C(=O)NC3=NCCCN3)cc2C2CC2)c1
InChIInChI=1S/C28H36N4O2/c1-19(2)7-3-4-10-26(33)21-8-5-9-23(17-21)31-25-14-13-22(18-24(25)20-11-12-20)27(34)32-28-29-15-6-16-30-28/h5,8-9,13-14,17-20,31H,3-4,6-7,10-12,15-16H2,1-2H3,(H2,29,30,32,34)
InChIKeyMQGGYEIFDGTYKW-UHFFFAOYSA-N
XLogP5.79
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-4-[3-(6-methylheptanoyl)anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide?
The IUPAC name of 3-cyclopropyl-4-[3-(6-methylheptanoyl)anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide (CID 167622489) is 3-cyclopropyl-4-[3-(6-methylheptanoyl)anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide.
What is the SMILES notation for 3-cyclopropyl-4-[3-(6-methylheptanoyl)anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide?
The canonical SMILES for 3-cyclopropyl-4-[3-(6-methylheptanoyl)anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide is CC(C)CCCCC(=O)c1cccc(Nc2ccc(C(=O)NC3=NCCCN3)cc2C2CC2)c1.
What is the InChIKey of 3-cyclopropyl-4-[3-(6-methylheptanoyl)anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide?
The InChIKey is MQGGYEIFDGTYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O2/c1-19(2)7-3-4-10-26(33)21-8-5-9-23(17-21)31-25-14-13-22(18-24(25)20-11-12-20)27(34)32-28-29-15-6-16-30-28/h5,8-9,13-14,17-20,31H,3-4,6-7,10-12,15-16H2,1-2H3,(H2,29,30,32,34).
What are the key properties of 3-cyclopropyl-4-[3-(6-methylheptanoyl)anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide?
3-cyclopropyl-4-[3-(6-methylheptanoyl)anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide has a molecular weight of 460.62 g/mol, XLogP of 5.79, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-4-[3-(6-methylheptanoyl)anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide is sourced from PubChem (CID 167622489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).