2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-4-(propan-2-ylamino)pyrimidine-5-carboxylic acid

C16H19FN4O4S — CID 53215034

IUPAC2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-4-(propan-2-ylamino)pyrimidine-5-carboxylic acid
SMILESCC(C)Nc1nc(CN(C)S(=O)(=O)c2ccc(F)cc2)ncc1C(=O)O
InChIInChI=1S/C16H19FN4O4S/c1-10(2)19-15-13(16(22)23)8-18-14(20-15)9-21(3)26(24,25)12-6-4-11(17)5-7-12/h4-8,10H,9H2,1-3H3,(H,22,23)(H,18,19,20)
InChIKeyHFGSOHYQOMBJOA-UHFFFAOYSA-N
MW382.42 g/mol
LogP1.95
Rot. Bonds7

About 2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-4-(propan-2-ylamino)pyrimidine-5-carboxylic acid

2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-4-(propan-2-ylamino)pyrimidine-5-carboxylic acid (PubChem CID 53215034) has the molecular formula C16H19FN4O4S and a molecular weight of 382.42 g/mol. Its IUPAC name is 2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-4-(propan-2-ylamino)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-4-(propan-2-ylamino)pyrimidine-5-carboxylic acid
PubChem CID53215034
Molecular FormulaC16H19FN4O4S
Molecular Weight382.42 g/mol
Exact Mass382.11
IUPAC Name2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-4-(propan-2-ylamino)pyrimidine-5-carboxylic acid
SMILESCC(C)Nc1nc(CN(C)S(=O)(=O)c2ccc(F)cc2)ncc1C(=O)O
InChIInChI=1S/C16H19FN4O4S/c1-10(2)19-15-13(16(22)23)8-18-14(20-15)9-21(3)26(24,25)12-6-4-11(17)5-7-12/h4-8,10H,9H2,1-3H3,(H,22,23)(H,18,19,20)
InChIKeyHFGSOHYQOMBJOA-UHFFFAOYSA-N
XLogP1.95
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-4-(propan-2-ylamino)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-4-(propan-2-ylamino)pyrimidine-5-carboxylic acid (CID 53215034) is 2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-4-(propan-2-ylamino)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-4-(propan-2-ylamino)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-4-(propan-2-ylamino)pyrimidine-5-carboxylic acid is CC(C)Nc1nc(CN(C)S(=O)(=O)c2ccc(F)cc2)ncc1C(=O)O.
What is the InChIKey of 2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-4-(propan-2-ylamino)pyrimidine-5-carboxylic acid?
The InChIKey is HFGSOHYQOMBJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O4S/c1-10(2)19-15-13(16(22)23)8-18-14(20-15)9-21(3)26(24,25)12-6-4-11(17)5-7-12/h4-8,10H,9H2,1-3H3,(H,22,23)(H,18,19,20).
What are the key properties of 2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-4-(propan-2-ylamino)pyrimidine-5-carboxylic acid?
2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-4-(propan-2-ylamino)pyrimidine-5-carboxylic acid has a molecular weight of 382.42 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-4-(propan-2-ylamino)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 53215034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).