2-(4-fluorophenyl)pyrimidine-5-carboxylic acid;1-methyl-3-[(sulfamoylamino)methyl]benzene

C19H19FN4O4S — CID 69122712

IUPAC2-(4-fluorophenyl)pyrimidine-5-carboxylic acid;1-methyl-3-[(sulfamoylamino)methyl]benzene
SMILESCc1cccc(CNS(N)(=O)=O)c1.O=C(O)c1cnc(-c2ccc(F)cc2)nc1
InChIInChI=1S/C11H7FN2O2.C8H12N2O2S/c12-9-3-1-7(2-4-9)10-13-5-8(6-14-10)11(15)16;1-7-3-2-4-8(5-7)6-10-13(9,11)12/h1-6H,(H,15,16);2-5,10H,6H2,1H3,(H2,9,11,12)
InChIKeyIFIYUSLUBNWBBX-UHFFFAOYSA-N
MW418.45 g/mol
LogP2.27
Rot. Bonds5

About 2-(4-fluorophenyl)pyrimidine-5-carboxylic acid;1-methyl-3-[(sulfamoylamino)methyl]benzene

2-(4-fluorophenyl)pyrimidine-5-carboxylic acid;1-methyl-3-[(sulfamoylamino)methyl]benzene (PubChem CID 69122712) has the molecular formula C19H19FN4O4S and a molecular weight of 418.45 g/mol. Its IUPAC name is 2-(4-fluorophenyl)pyrimidine-5-carboxylic acid;1-methyl-3-[(sulfamoylamino)methyl]benzene.

Molecular Properties

Compound Name2-(4-fluorophenyl)pyrimidine-5-carboxylic acid;1-methyl-3-[(sulfamoylamino)methyl]benzene
PubChem CID69122712
Molecular FormulaC19H19FN4O4S
Molecular Weight418.45 g/mol
Exact Mass418.11
IUPAC Name2-(4-fluorophenyl)pyrimidine-5-carboxylic acid;1-methyl-3-[(sulfamoylamino)methyl]benzene
SMILESCc1cccc(CNS(N)(=O)=O)c1.O=C(O)c1cnc(-c2ccc(F)cc2)nc1
InChIInChI=1S/C11H7FN2O2.C8H12N2O2S/c12-9-3-1-7(2-4-9)10-13-5-8(6-14-10)11(15)16;1-7-3-2-4-8(5-7)6-10-13(9,11)12/h1-6H,(H,15,16);2-5,10H,6H2,1H3,(H2,9,11,12)
InChIKeyIFIYUSLUBNWBBX-UHFFFAOYSA-N
XLogP2.27
TPSA135.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-3-[(sulfamoylamino)methyl]benzene;2-phenylpyrimidine-5-carboxylic acid
CID 69163746
1-ethyl-3-[(sulfamoylamino)methyl]benzene;2-(3-fluorophenyl)pyrimidine-5-carboxylic acid
CID 69122730
1-methyl-3-[(sulfamoylamino)methyl]benzene
CID 66917095
4-methyl-2-pyridin-3-ylpyrimidine-5-carboxylic acid;1-methyl-3-[(sulfamoylamino)methyl]benzene
CID 69122538
2-[(4-fluorophenyl)methylamino]-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 109255808
5-(4-fluorophenyl)-N-[(3-methylphenyl)methyl]pyridine-3-carboxamide
CID 53020754
2,5-difluoro-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 47155184
2-methyl-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 90099980
N-[(4-fluorophenyl)methyl]-5-[(3-methylphenyl)methylamino]pyridine-2-carboxamide
CID 109188488
5-(4-fluoroanilino)-N-[(3-methylphenyl)methyl]pyridine-3-carboxamide
CID 109232288
1-(4-fluorophenyl)-6-methylindazole-4-carboxylic acid;1-methyl-4-[(sulfamoylamino)methyl]benzene
CID 66917098
3-[[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]methyl]benzoic acid
CID 60911333

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)pyrimidine-5-carboxylic acid;1-methyl-3-[(sulfamoylamino)methyl]benzene?
The IUPAC name of 2-(4-fluorophenyl)pyrimidine-5-carboxylic acid;1-methyl-3-[(sulfamoylamino)methyl]benzene (CID 69122712) is 2-(4-fluorophenyl)pyrimidine-5-carboxylic acid;1-methyl-3-[(sulfamoylamino)methyl]benzene.
What is the SMILES notation for 2-(4-fluorophenyl)pyrimidine-5-carboxylic acid;1-methyl-3-[(sulfamoylamino)methyl]benzene?
The canonical SMILES for 2-(4-fluorophenyl)pyrimidine-5-carboxylic acid;1-methyl-3-[(sulfamoylamino)methyl]benzene is Cc1cccc(CNS(N)(=O)=O)c1.O=C(O)c1cnc(-c2ccc(F)cc2)nc1.
What is the InChIKey of 2-(4-fluorophenyl)pyrimidine-5-carboxylic acid;1-methyl-3-[(sulfamoylamino)methyl]benzene?
The InChIKey is IFIYUSLUBNWBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7FN2O2.C8H12N2O2S/c12-9-3-1-7(2-4-9)10-13-5-8(6-14-10)11(15)16;1-7-3-2-4-8(5-7)6-10-13(9,11)12/h1-6H,(H,15,16);2-5,10H,6H2,1H3,(H2,9,11,12).
What are the key properties of 2-(4-fluorophenyl)pyrimidine-5-carboxylic acid;1-methyl-3-[(sulfamoylamino)methyl]benzene?
2-(4-fluorophenyl)pyrimidine-5-carboxylic acid;1-methyl-3-[(sulfamoylamino)methyl]benzene has a molecular weight of 418.45 g/mol, XLogP of 2.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)pyrimidine-5-carboxylic acid;1-methyl-3-[(sulfamoylamino)methyl]benzene is sourced from PubChem (CID 69122712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).