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

C29H37N5O — CID 42775208

IUPAC4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N-(4-propan-2-ylphenyl)-1,4-diazepane-1-carboxamide
SMILESCCc1nc(C)nc(N2CCCN(C(=O)Nc3ccc(C(C)C)cc3)CC2)c1Cc1ccccc1
InChIInChI=1S/C29H37N5O/c1-5-27-26(20-23-10-7-6-8-11-23)28(31-22(4)30-27)33-16-9-17-34(19-18-33)29(35)32-25-14-12-24(13-15-25)21(2)3/h6-8,10-15,21H,5,9,16-20H2,1-4H3,(H,32,35)
InChIKeySJMFXJPEADOTCZ-UHFFFAOYSA-N
MW471.65 g/mol
LogP5.81
Rot. Bonds6

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

4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N-(4-propan-2-ylphenyl)-1,4-diazepane-1-carboxamide (PubChem CID 42775208) has the molecular formula C29H37N5O and a molecular weight of 471.65 g/mol. Its IUPAC name is 4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N-(4-propan-2-ylphenyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N-(4-propan-2-ylphenyl)-1,4-diazepane-1-carboxamide
PubChem CID42775208
Molecular FormulaC29H37N5O
Molecular Weight471.65 g/mol
Exact Mass471.30
IUPAC Name4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N-(4-propan-2-ylphenyl)-1,4-diazepane-1-carboxamide
SMILESCCc1nc(C)nc(N2CCCN(C(=O)Nc3ccc(C(C)C)cc3)CC2)c1Cc1ccccc1
InChIInChI=1S/C29H37N5O/c1-5-27-26(20-23-10-7-6-8-11-23)28(31-22(4)30-27)33-16-9-17-34(19-18-33)29(35)32-25-14-12-24(13-15-25)21(2)3/h6-8,10-15,21H,5,9,16-20H2,1-4H3,(H,32,35)
InChIKeySJMFXJPEADOTCZ-UHFFFAOYSA-N
XLogP5.81
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.65
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N-(2,4-dichlorophenyl)-1,4-diazepane-1-carboxamide
CID 1027747
4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(4-bromophenyl)-1,4-diazepane-1-carboxamide
CID 1027669
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-(4-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 4199042
N-benzyl-4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazine-1-carboxamide
CID 5151861
N-(4-chlorophenyl)-4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide
CID 3505739
4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N,N-dimethylpiperazine-1-carboxamide
CID 4144430
4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(3,4-difluorophenyl)-1,4-diazepane-1-carboxamide
CID 1027678
4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 4257801
N-(3-chlorophenyl)-4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazine-1-carboxamide
CID 42665265
(2R)-1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-2-ethylhexan-1-one
CID 93113752
N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide
CID 3276012

Frequently Asked Questions

What is the IUPAC name of 4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N-(4-propan-2-ylphenyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N-(4-propan-2-ylphenyl)-1,4-diazepane-1-carboxamide (CID 42775208) is 4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N-(4-propan-2-ylphenyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N-(4-propan-2-ylphenyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N-(4-propan-2-ylphenyl)-1,4-diazepane-1-carboxamide is CCc1nc(C)nc(N2CCCN(C(=O)Nc3ccc(C(C)C)cc3)CC2)c1Cc1ccccc1.
What is the InChIKey of 4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N-(4-propan-2-ylphenyl)-1,4-diazepane-1-carboxamide?
The InChIKey is SJMFXJPEADOTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O/c1-5-27-26(20-23-10-7-6-8-11-23)28(31-22(4)30-27)33-16-9-17-34(19-18-33)29(35)32-25-14-12-24(13-15-25)21(2)3/h6-8,10-15,21H,5,9,16-20H2,1-4H3,(H,32,35).
What are the key properties of 4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N-(4-propan-2-ylphenyl)-1,4-diazepane-1-carboxamide?
4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N-(4-propan-2-ylphenyl)-1,4-diazepane-1-carboxamide has a molecular weight of 471.65 g/mol, XLogP of 5.81, 6 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-(4-propan-2-ylphenyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 42775208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).