1-adamantyl-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone

C29H37ClN4O — CID 4660133

IUPAC1-adamantyl-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
SMILESCc1nc(C)c(Cc2ccc(Cl)cc2)c(N2CCCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)n1
InChIInChI=1S/C29H37ClN4O/c1-19-26(15-21-4-6-25(30)7-5-21)27(32-20(2)31-19)33-8-3-9-34(11-10-33)28(35)29-16-22-12-23(17-29)14-24(13-22)18-29/h4-7,22-24H,3,8-18H2,1-2H3
InChIKeyKDVVEBOIRVQYLT-UHFFFAOYSA-N
MW493.10 g/mol
LogP5.59
Rot. Bonds4

About 1-adamantyl-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone

1-adamantyl-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone (PubChem CID 4660133) has the molecular formula C29H37ClN4O and a molecular weight of 493.10 g/mol. Its IUPAC name is 1-adamantyl-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name1-adamantyl-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
PubChem CID4660133
Molecular FormulaC29H37ClN4O
Molecular Weight493.10 g/mol
Exact Mass492.27
IUPAC Name1-adamantyl-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
SMILESCc1nc(C)c(Cc2ccc(Cl)cc2)c(N2CCCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)n1
InChIInChI=1S/C29H37ClN4O/c1-19-26(15-21-4-6-25(30)7-5-21)27(32-20(2)31-19)33-8-3-9-34(11-10-33)28(35)29-16-22-12-23(17-29)14-24(13-22)18-29/h4-7,22-24H,3,8-18H2,1-2H3
InChIKeyKDVVEBOIRVQYLT-UHFFFAOYSA-N
XLogP5.59
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.10
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-adamantyl-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 4051336
N-(1-adamantyl)-4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide
CID 4195005
N-(4-chlorophenyl)-4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide
CID 3505739
(4-chlorophenyl)-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 1027091
1-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]heptan-1-one
CID 5190621
(4-chlorophenyl)-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 4112865
N-(2-bromophenyl)-4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide
CID 1027582
[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3,5-dichlorophenyl)methanone
CID 1027225
4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-N-(3,5-dimethoxyphenyl)-1,4-diazepane-1-carboxamide
CID 3660741
[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 4108578
[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 1027241
(2-chloro-4-nitrophenyl)-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 3704563

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of 1-adamantyl-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone (CID 4660133) is 1-adamantyl-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for 1-adamantyl-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for 1-adamantyl-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone is Cc1nc(C)c(Cc2ccc(Cl)cc2)c(N2CCCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)n1.
What is the InChIKey of 1-adamantyl-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?
The InChIKey is KDVVEBOIRVQYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN4O/c1-19-26(15-21-4-6-25(30)7-5-21)27(32-20(2)31-19)33-8-3-9-34(11-10-33)28(35)29-16-22-12-23(17-29)14-24(13-22)18-29/h4-7,22-24H,3,8-18H2,1-2H3.
What are the key properties of 1-adamantyl-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?
1-adamantyl-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone has a molecular weight of 493.10 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 4660133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).