1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylsulfanylethanone

C27H32N4O2S — CID 42777478

IUPAC1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylsulfanylethanone
SMILESCOc1ccc(Cc2c(C)nc(C)nc2N2CCCN(C(=O)CSc3ccccc3)CC2)cc1
InChIInChI=1S/C27H32N4O2S/c1-20-25(18-22-10-12-23(33-3)13-11-22)27(29-21(2)28-20)31-15-7-14-30(16-17-31)26(32)19-34-24-8-5-4-6-9-24/h4-6,8-13H,7,14-19H2,1-3H3
InChIKeyKGICCWKZASRLJA-UHFFFAOYSA-N
MW476.65 g/mol
LogP4.52
Rot. Bonds7

About 1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylsulfanylethanone

1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylsulfanylethanone (PubChem CID 42777478) has the molecular formula C27H32N4O2S and a molecular weight of 476.65 g/mol. Its IUPAC name is 1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylsulfanylethanone.

Molecular Properties

Compound Name1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylsulfanylethanone
PubChem CID42777478
Molecular FormulaC27H32N4O2S
Molecular Weight476.65 g/mol
Exact Mass476.22
IUPAC Name1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylsulfanylethanone
SMILESCOc1ccc(Cc2c(C)nc(C)nc2N2CCCN(C(=O)CSc3ccccc3)CC2)cc1
InChIInChI=1S/C27H32N4O2S/c1-20-25(18-22-10-12-23(33-3)13-11-22)27(29-21(2)28-20)31-15-7-14-30(16-17-31)26(32)19-34-24-8-5-4-6-9-24/h4-6,8-13H,7,14-19H2,1-3H3
InChIKeyKGICCWKZASRLJA-UHFFFAOYSA-N
XLogP4.52
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.65
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylsulfanylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]propan-1-one
CID 42774971
4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(4-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 4199042
2-methoxy-1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 91633061
3-chloro-1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 42777474
(4-chlorophenyl)-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 1027091
1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 1029573
2-(4-chlorophenoxy)-1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 3690499
[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 4232626
[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-naphthalen-1-ylmethanone
CID 4200906
[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone
CID 92952929
4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 1027646
4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-N-(3,5-dimethoxyphenyl)-1,4-diazepane-1-carboxamide
CID 3660741

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylsulfanylethanone?
The IUPAC name of 1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylsulfanylethanone (CID 42777478) is 1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylsulfanylethanone.
What is the SMILES notation for 1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylsulfanylethanone?
The canonical SMILES for 1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylsulfanylethanone is COc1ccc(Cc2c(C)nc(C)nc2N2CCCN(C(=O)CSc3ccccc3)CC2)cc1.
What is the InChIKey of 1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylsulfanylethanone?
The InChIKey is KGICCWKZASRLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2S/c1-20-25(18-22-10-12-23(33-3)13-11-22)27(29-21(2)28-20)31-15-7-14-30(16-17-31)26(32)19-34-24-8-5-4-6-9-24/h4-6,8-13H,7,14-19H2,1-3H3.
What are the key properties of 1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylsulfanylethanone?
1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylsulfanylethanone has a molecular weight of 476.65 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylsulfanylethanone is sourced from PubChem (CID 42777478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).