4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N-(2,4-dichlorophenyl)-1,4-diazepane-1-carboxamide

C26H29Cl2N5O — CID 1027747

IUPAC4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N-(2,4-dichlorophenyl)-1,4-diazepane-1-carboxamide
SMILESCCc1nc(C)nc(N2CCCN(C(=O)Nc3ccc(Cl)cc3Cl)CC2)c1Cc1ccccc1
InChIInChI=1S/C26H29Cl2N5O/c1-3-23-21(16-19-8-5-4-6-9-19)25(30-18(2)29-23)32-12-7-13-33(15-14-32)26(34)31-24-11-10-20(27)17-22(24)28/h4-6,8-11,17H,3,7,12-16H2,1-2H3,(H,31,34)
InChIKeySQNWFNQYEPPRDV-UHFFFAOYSA-N
MW498.46 g/mol
LogP5.99
Rot. Bonds5

About 4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N-(2,4-dichlorophenyl)-1,4-diazepane-1-carboxamide

4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N-(2,4-dichlorophenyl)-1,4-diazepane-1-carboxamide (PubChem CID 1027747) has the molecular formula C26H29Cl2N5O and a molecular weight of 498.46 g/mol. Its IUPAC name is 4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N-(2,4-dichlorophenyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N-(2,4-dichlorophenyl)-1,4-diazepane-1-carboxamide
PubChem CID1027747
Molecular FormulaC26H29Cl2N5O
Molecular Weight498.46 g/mol
Exact Mass497.17
IUPAC Name4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N-(2,4-dichlorophenyl)-1,4-diazepane-1-carboxamide
SMILESCCc1nc(C)nc(N2CCCN(C(=O)Nc3ccc(Cl)cc3Cl)CC2)c1Cc1ccccc1
InChIInChI=1S/C26H29Cl2N5O/c1-3-23-21(16-19-8-5-4-6-9-19)25(30-18(2)29-23)32-12-7-13-33(15-14-32)26(34)31-24-11-10-20(27)17-22(24)28/h4-6,8-11,17H,3,7,12-16H2,1-2H3,(H,31,34)
InChIKeySQNWFNQYEPPRDV-UHFFFAOYSA-N
XLogP5.99
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.46
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N-(4-propan-2-ylphenyl)-1,4-diazepane-1-carboxamide
CID 42775208
N-(3-chlorophenyl)-4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazine-1-carboxamide
CID 42665265
4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 1027771
4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 4257801
N-benzyl-4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazine-1-carboxamide
CID 5151861
N-(2-bromophenyl)-4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide
CID 1027582
N-(4-bromophenyl)-4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazine-1-carboxamide
CID 1029964
4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(3,4-difluorophenyl)-1,4-diazepane-1-carboxamide
CID 1027678
N-benzyl-4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide
CID 4199979
1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone
CID 1027480
(4-chlorophenyl)-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 1029700
N-(4-chlorophenyl)-4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide
CID 3505739

Frequently Asked Questions

What is the IUPAC name of 4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N-(2,4-dichlorophenyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N-(2,4-dichlorophenyl)-1,4-diazepane-1-carboxamide (CID 1027747) is 4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N-(2,4-dichlorophenyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N-(2,4-dichlorophenyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N-(2,4-dichlorophenyl)-1,4-diazepane-1-carboxamide is CCc1nc(C)nc(N2CCCN(C(=O)Nc3ccc(Cl)cc3Cl)CC2)c1Cc1ccccc1.
What is the InChIKey of 4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N-(2,4-dichlorophenyl)-1,4-diazepane-1-carboxamide?
The InChIKey is SQNWFNQYEPPRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2N5O/c1-3-23-21(16-19-8-5-4-6-9-19)25(30-18(2)29-23)32-12-7-13-33(15-14-32)26(34)31-24-11-10-20(27)17-22(24)28/h4-6,8-11,17H,3,7,12-16H2,1-2H3,(H,31,34).
What are the key properties of 4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N-(2,4-dichlorophenyl)-1,4-diazepane-1-carboxamide?
4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N-(2,4-dichlorophenyl)-1,4-diazepane-1-carboxamide has a molecular weight of 498.46 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N-(2,4-dichlorophenyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 1027747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).