6-[[(6S)-1-(4-methoxyphenyl)sulfonyl-4-methyl-1,4-diazepan-6-yl]methyl]-N,N-dimethylpyrimidin-4-amine

C20H29N5O3S — CID 124809997

IUPAC6-[[(6S)-1-(4-methoxyphenyl)sulfonyl-4-methyl-1,4-diazepan-6-yl]methyl]-N,N-dimethylpyrimidin-4-amine
SMILESCOc1ccc(S(=O)(=O)N2CCN(C)C[C@H](Cc3cc(N(C)C)ncn3)C2)cc1
InChIInChI=1S/C20H29N5O3S/c1-23(2)20-12-17(21-15-22-20)11-16-13-24(3)9-10-25(14-16)29(26,27)19-7-5-18(28-4)6-8-19/h5-8,12,15-16H,9-11,13-14H2,1-4H3/t16-/m0/s1
InChIKeyJAEVOOKGNFMRIK-INIZCTEOSA-N
MW419.55 g/mol
LogP1.35
Rot. Bonds6

About 6-[[(6S)-1-(4-methoxyphenyl)sulfonyl-4-methyl-1,4-diazepan-6-yl]methyl]-N,N-dimethylpyrimidin-4-amine

6-[[(6S)-1-(4-methoxyphenyl)sulfonyl-4-methyl-1,4-diazepan-6-yl]methyl]-N,N-dimethylpyrimidin-4-amine (PubChem CID 124809997) has the molecular formula C20H29N5O3S and a molecular weight of 419.55 g/mol. Its IUPAC name is 6-[[(6S)-1-(4-methoxyphenyl)sulfonyl-4-methyl-1,4-diazepan-6-yl]methyl]-N,N-dimethylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[[(6S)-1-(4-methoxyphenyl)sulfonyl-4-methyl-1,4-diazepan-6-yl]methyl]-N,N-dimethylpyrimidin-4-amine
PubChem CID124809997
Molecular FormulaC20H29N5O3S
Molecular Weight419.55 g/mol
Exact Mass419.20
IUPAC Name6-[[(6S)-1-(4-methoxyphenyl)sulfonyl-4-methyl-1,4-diazepan-6-yl]methyl]-N,N-dimethylpyrimidin-4-amine
SMILESCOc1ccc(S(=O)(=O)N2CCN(C)C[C@H](Cc3cc(N(C)C)ncn3)C2)cc1
InChIInChI=1S/C20H29N5O3S/c1-23(2)20-12-17(21-15-22-20)11-16-13-24(3)9-10-25(14-16)29(26,27)19-7-5-18(28-4)6-8-19/h5-8,12,15-16H,9-11,13-14H2,1-4H3/t16-/m0/s1
InChIKeyJAEVOOKGNFMRIK-INIZCTEOSA-N
XLogP1.35
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-methyl-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 95815426
1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-methyl-1,4-diazepan-1-yl]-2-methoxyethanone
CID 110267545
4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
CID 56921805
2-cyclopentyl-1-[(6S)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-methyl-1,4-diazepan-1-yl]ethanone
CID 95815453
1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 95815424
(3S)-1-(4-methoxyphenyl)sulfonyl-3-(1H-pyrazol-5-ylmethyl)piperidine
CID 125006262
3-(methoxymethyl)-1-(4-methoxyphenyl)sulfonylpiperidine
CID 121092316
[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanamine
CID 55210776
6-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-N,N-dimethylpyridazin-3-amine
CID 121053001
4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidine
CID 108781304
(2R)-1,4-bis[(4-methoxyphenyl)sulfonyl]-2-methylpiperazine
CID 51708398
4-methoxy-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]aniline
CID 86099382

Frequently Asked Questions

What is the IUPAC name of 6-[[(6S)-1-(4-methoxyphenyl)sulfonyl-4-methyl-1,4-diazepan-6-yl]methyl]-N,N-dimethylpyrimidin-4-amine?
The IUPAC name of 6-[[(6S)-1-(4-methoxyphenyl)sulfonyl-4-methyl-1,4-diazepan-6-yl]methyl]-N,N-dimethylpyrimidin-4-amine (CID 124809997) is 6-[[(6S)-1-(4-methoxyphenyl)sulfonyl-4-methyl-1,4-diazepan-6-yl]methyl]-N,N-dimethylpyrimidin-4-amine.
What is the SMILES notation for 6-[[(6S)-1-(4-methoxyphenyl)sulfonyl-4-methyl-1,4-diazepan-6-yl]methyl]-N,N-dimethylpyrimidin-4-amine?
The canonical SMILES for 6-[[(6S)-1-(4-methoxyphenyl)sulfonyl-4-methyl-1,4-diazepan-6-yl]methyl]-N,N-dimethylpyrimidin-4-amine is COc1ccc(S(=O)(=O)N2CCN(C)C[C@H](Cc3cc(N(C)C)ncn3)C2)cc1.
What is the InChIKey of 6-[[(6S)-1-(4-methoxyphenyl)sulfonyl-4-methyl-1,4-diazepan-6-yl]methyl]-N,N-dimethylpyrimidin-4-amine?
The InChIKey is JAEVOOKGNFMRIK-INIZCTEOSA-N. The full InChI is InChI=1S/C20H29N5O3S/c1-23(2)20-12-17(21-15-22-20)11-16-13-24(3)9-10-25(14-16)29(26,27)19-7-5-18(28-4)6-8-19/h5-8,12,15-16H,9-11,13-14H2,1-4H3/t16-/m0/s1.
What are the key properties of 6-[[(6S)-1-(4-methoxyphenyl)sulfonyl-4-methyl-1,4-diazepan-6-yl]methyl]-N,N-dimethylpyrimidin-4-amine?
6-[[(6S)-1-(4-methoxyphenyl)sulfonyl-4-methyl-1,4-diazepan-6-yl]methyl]-N,N-dimethylpyrimidin-4-amine has a molecular weight of 419.55 g/mol, XLogP of 1.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(6S)-1-(4-methoxyphenyl)sulfonyl-4-methyl-1,4-diazepan-6-yl]methyl]-N,N-dimethylpyrimidin-4-amine is sourced from PubChem (CID 124809997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).