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

C27H37N5O2 — CID 153391609

IUPAC2-methyl-N-(3-methylbutyl)-3-[2-propan-2-yl-4-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)anilino]benzamide
SMILESCc1c(Nc2ccc(C(=O)NC3=NCCCN3)cc2C(C)C)cccc1C(=O)NCCC(C)C
InChIInChI=1S/C27H37N5O2/c1-17(2)12-15-28-26(34)21-8-6-9-23(19(21)5)31-24-11-10-20(16-22(24)18(3)4)25(33)32-27-29-13-7-14-30-27/h6,8-11,16-18,31H,7,12-15H2,1-5H3,(H,28,34)(H2,29,30,32,33)
InChIKeyIBKBMULVMIFJBB-UHFFFAOYSA-N
MW463.63 g/mol
LogP4.72
Rot. Bonds8

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

2-methyl-N-(3-methylbutyl)-3-[2-propan-2-yl-4-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)anilino]benzamide (PubChem CID 153391609) has the molecular formula C27H37N5O2 and a molecular weight of 463.63 g/mol. Its IUPAC name is 2-methyl-N-(3-methylbutyl)-3-[2-propan-2-yl-4-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)anilino]benzamide.

Molecular Properties

Compound Name2-methyl-N-(3-methylbutyl)-3-[2-propan-2-yl-4-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)anilino]benzamide
PubChem CID153391609
Molecular FormulaC27H37N5O2
Molecular Weight463.63 g/mol
Exact Mass463.29
IUPAC Name2-methyl-N-(3-methylbutyl)-3-[2-propan-2-yl-4-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)anilino]benzamide
SMILESCc1c(Nc2ccc(C(=O)NC3=NCCCN3)cc2C(C)C)cccc1C(=O)NCCC(C)C
InChIInChI=1S/C27H37N5O2/c1-17(2)12-15-28-26(34)21-8-6-9-23(19(21)5)31-24-11-10-20(16-22(24)18(3)4)25(33)32-27-29-13-7-14-30-27/h6,8-11,16-18,31H,7,12-15H2,1-5H3,(H,28,34)(H2,29,30,32,33)
InChIKeyIBKBMULVMIFJBB-UHFFFAOYSA-N
XLogP4.72
TPSA94.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.63
LogP ≤ 54.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(3-methylbutyl)-3-[2-propan-2-yl-4-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)anilino]benzamide?
The IUPAC name of 2-methyl-N-(3-methylbutyl)-3-[2-propan-2-yl-4-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)anilino]benzamide (CID 153391609) is 2-methyl-N-(3-methylbutyl)-3-[2-propan-2-yl-4-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)anilino]benzamide.
What is the SMILES notation for 2-methyl-N-(3-methylbutyl)-3-[2-propan-2-yl-4-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)anilino]benzamide?
The canonical SMILES for 2-methyl-N-(3-methylbutyl)-3-[2-propan-2-yl-4-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)anilino]benzamide is Cc1c(Nc2ccc(C(=O)NC3=NCCCN3)cc2C(C)C)cccc1C(=O)NCCC(C)C.
What is the InChIKey of 2-methyl-N-(3-methylbutyl)-3-[2-propan-2-yl-4-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)anilino]benzamide?
The InChIKey is IBKBMULVMIFJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O2/c1-17(2)12-15-28-26(34)21-8-6-9-23(19(21)5)31-24-11-10-20(16-22(24)18(3)4)25(33)32-27-29-13-7-14-30-27/h6,8-11,16-18,31H,7,12-15H2,1-5H3,(H,28,34)(H2,29,30,32,33).
What are the key properties of 2-methyl-N-(3-methylbutyl)-3-[2-propan-2-yl-4-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)anilino]benzamide?
2-methyl-N-(3-methylbutyl)-3-[2-propan-2-yl-4-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)anilino]benzamide has a molecular weight of 463.63 g/mol, XLogP of 4.72, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(3-methylbutyl)-3-[2-propan-2-yl-4-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)anilino]benzamide is sourced from PubChem (CID 153391609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).