2-[[benzenesulfonyl(methyl)amino]methyl]-4-(propan-2-ylamino)pyrimidine-5-carboxylic acid

C16H20N4O4S — CID 53215030

IUPAC2-[[benzenesulfonyl(methyl)amino]methyl]-4-(propan-2-ylamino)pyrimidine-5-carboxylic acid
SMILESCC(C)Nc1nc(CN(C)S(=O)(=O)c2ccccc2)ncc1C(=O)O
InChIInChI=1S/C16H20N4O4S/c1-11(2)18-15-13(16(21)22)9-17-14(19-15)10-20(3)25(23,24)12-7-5-4-6-8-12/h4-9,11H,10H2,1-3H3,(H,21,22)(H,17,18,19)
InChIKeyVFANWTUKBGFGML-UHFFFAOYSA-N
MW364.43 g/mol
LogP1.82
Rot. Bonds7

About 2-[[benzenesulfonyl(methyl)amino]methyl]-4-(propan-2-ylamino)pyrimidine-5-carboxylic acid

2-[[benzenesulfonyl(methyl)amino]methyl]-4-(propan-2-ylamino)pyrimidine-5-carboxylic acid (PubChem CID 53215030) has the molecular formula C16H20N4O4S and a molecular weight of 364.43 g/mol. Its IUPAC name is 2-[[benzenesulfonyl(methyl)amino]methyl]-4-(propan-2-ylamino)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[[benzenesulfonyl(methyl)amino]methyl]-4-(propan-2-ylamino)pyrimidine-5-carboxylic acid
PubChem CID53215030
Molecular FormulaC16H20N4O4S
Molecular Weight364.43 g/mol
Exact Mass364.12
IUPAC Name2-[[benzenesulfonyl(methyl)amino]methyl]-4-(propan-2-ylamino)pyrimidine-5-carboxylic acid
SMILESCC(C)Nc1nc(CN(C)S(=O)(=O)c2ccccc2)ncc1C(=O)O
InChIInChI=1S/C16H20N4O4S/c1-11(2)18-15-13(16(21)22)9-17-14(19-15)10-20(3)25(23,24)12-7-5-4-6-8-12/h4-9,11H,10H2,1-3H3,(H,21,22)(H,17,18,19)
InChIKeyVFANWTUKBGFGML-UHFFFAOYSA-N
XLogP1.82
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[benzenesulfonyl(methyl)amino]methyl]-4-(propan-2-ylamino)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[[benzenesulfonyl(methyl)amino]methyl]-4-(propan-2-ylamino)pyrimidine-5-carboxylic acid (CID 53215030) is 2-[[benzenesulfonyl(methyl)amino]methyl]-4-(propan-2-ylamino)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[[benzenesulfonyl(methyl)amino]methyl]-4-(propan-2-ylamino)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[[benzenesulfonyl(methyl)amino]methyl]-4-(propan-2-ylamino)pyrimidine-5-carboxylic acid is CC(C)Nc1nc(CN(C)S(=O)(=O)c2ccccc2)ncc1C(=O)O.
What is the InChIKey of 2-[[benzenesulfonyl(methyl)amino]methyl]-4-(propan-2-ylamino)pyrimidine-5-carboxylic acid?
The InChIKey is VFANWTUKBGFGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4S/c1-11(2)18-15-13(16(21)22)9-17-14(19-15)10-20(3)25(23,24)12-7-5-4-6-8-12/h4-9,11H,10H2,1-3H3,(H,21,22)(H,17,18,19).
What are the key properties of 2-[[benzenesulfonyl(methyl)amino]methyl]-4-(propan-2-ylamino)pyrimidine-5-carboxylic acid?
2-[[benzenesulfonyl(methyl)amino]methyl]-4-(propan-2-ylamino)pyrimidine-5-carboxylic acid has a molecular weight of 364.43 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzenesulfonyl(methyl)amino]methyl]-4-(propan-2-ylamino)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 53215030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).