(2-anilinopyrimidin-5-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone

C17H21N5O3S — CID 74232162

IUPAC(2-anilinopyrimidin-5-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESCS(=O)(=O)N1CCCN(C(=O)c2cnc(Nc3ccccc3)nc2)CC1
InChIInChI=1S/C17H21N5O3S/c1-26(24,25)22-9-5-8-21(10-11-22)16(23)14-12-18-17(19-13-14)20-15-6-3-2-4-7-15/h2-4,6-7,12-13H,5,8-11H2,1H3,(H,18,19,20)
InChIKeyUHWXDSOIJFLOOE-UHFFFAOYSA-N
MW375.45 g/mol
LogP1.33
Rot. Bonds4

About (2-anilinopyrimidin-5-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone

(2-anilinopyrimidin-5-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone (PubChem CID 74232162) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is (2-anilinopyrimidin-5-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(2-anilinopyrimidin-5-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
PubChem CID74232162
Molecular FormulaC17H21N5O3S
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC Name(2-anilinopyrimidin-5-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESCS(=O)(=O)N1CCCN(C(=O)c2cnc(Nc3ccccc3)nc2)CC1
InChIInChI=1S/C17H21N5O3S/c1-26(24,25)22-9-5-8-21(10-11-22)16(23)14-12-18-17(19-13-14)20-15-6-3-2-4-7-15/h2-4,6-7,12-13H,5,8-11H2,1H3,(H,18,19,20)
InChIKeyUHWXDSOIJFLOOE-UHFFFAOYSA-N
XLogP1.33
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2-anilinopyrimidin-5-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 74240836
(2-anilinopyrimidin-5-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 74233329
(2-anilinopyrimidin-5-yl)-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 56740872
[2-(3-methylanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109249984
[2-(4-fluoroanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249311
5-(4-methylsulfonylpiperazine-1-carbonyl)pyridine-2-carboxylic acid
CID 60725146
[2-(4-methoxyanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249327
(2-anilinopyrimidin-5-yl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 72914559
1-[4-[2-(4-methylanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254658
(2-anilinopyrimidin-5-yl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 72886454
(4-aminophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 119702202
methyl 3-[[5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109249344

Frequently Asked Questions

What is the IUPAC name of (2-anilinopyrimidin-5-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (2-anilinopyrimidin-5-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone (CID 74232162) is (2-anilinopyrimidin-5-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (2-anilinopyrimidin-5-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (2-anilinopyrimidin-5-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone is CS(=O)(=O)N1CCCN(C(=O)c2cnc(Nc3ccccc3)nc2)CC1.
What is the InChIKey of (2-anilinopyrimidin-5-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
The InChIKey is UHWXDSOIJFLOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3S/c1-26(24,25)22-9-5-8-21(10-11-22)16(23)14-12-18-17(19-13-14)20-15-6-3-2-4-7-15/h2-4,6-7,12-13H,5,8-11H2,1H3,(H,18,19,20).
What are the key properties of (2-anilinopyrimidin-5-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
(2-anilinopyrimidin-5-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone has a molecular weight of 375.45 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilinopyrimidin-5-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 74232162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).