(4-butylphenyl)-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone

C30H38N4O — CID 5056987

IUPAC(4-butylphenyl)-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
SMILESCCCCc1ccc(C(=O)N2CCCN(c3nc(C)nc(C)c3Cc3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C30H38N4O/c1-5-6-8-25-13-15-27(16-14-25)30(35)34-18-7-17-33(19-20-34)29-28(23(3)31-24(4)32-29)21-26-11-9-22(2)10-12-26/h9-16H,5-8,17-21H2,1-4H3
InChIKeySGQKHXHJLDMGRN-UHFFFAOYSA-N
MW470.66 g/mol
LogP5.69
Rot. Bonds7

About (4-butylphenyl)-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone

(4-butylphenyl)-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone (PubChem CID 5056987) has the molecular formula C30H38N4O and a molecular weight of 470.66 g/mol. Its IUPAC name is (4-butylphenyl)-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-butylphenyl)-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
PubChem CID5056987
Molecular FormulaC30H38N4O
Molecular Weight470.66 g/mol
Exact Mass470.30
IUPAC Name(4-butylphenyl)-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
SMILESCCCCc1ccc(C(=O)N2CCCN(c3nc(C)nc(C)c3Cc3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C30H38N4O/c1-5-6-8-25-13-15-27(16-14-25)30(35)34-18-7-17-33(19-20-34)29-28(23(3)31-24(4)32-29)21-26-11-9-22(2)10-12-26/h9-16H,5-8,17-21H2,1-4H3
InChIKeySGQKHXHJLDMGRN-UHFFFAOYSA-N
XLogP5.69
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.66
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(4-pentylphenyl)methanone
CID 3318799
[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(4-nitrophenyl)methanone
CID 1027132
(4-chlorophenyl)-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 4112865
[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone
CID 3546930
(4-chlorophenyl)-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 1027091
[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-butoxyphenyl)methanone
CID 3646655
1-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 4542156
1-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]heptan-1-one
CID 5190621
[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 1027241
(4-fluorophenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 3379291
[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3,5-dichlorophenyl)methanone
CID 1027225
1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]propan-1-one
CID 42774971

Frequently Asked Questions

What is the IUPAC name of (4-butylphenyl)-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-butylphenyl)-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone (CID 5056987) is (4-butylphenyl)-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-butylphenyl)-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-butylphenyl)-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone is CCCCc1ccc(C(=O)N2CCCN(c3nc(C)nc(C)c3Cc3ccc(C)cc3)CC2)cc1.
What is the InChIKey of (4-butylphenyl)-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?
The InChIKey is SGQKHXHJLDMGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O/c1-5-6-8-25-13-15-27(16-14-25)30(35)34-18-7-17-33(19-20-34)29-28(23(3)31-24(4)32-29)21-26-11-9-22(2)10-12-26/h9-16H,5-8,17-21H2,1-4H3.
What are the key properties of (4-butylphenyl)-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?
(4-butylphenyl)-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone has a molecular weight of 470.66 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylphenyl)-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 5056987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).