[3-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylurea

C18H18FN7O3S — CID 68873174

IUPAC[3-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylurea
SMILESNC(=O)NCc1cccc(Nc2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2F)c1
InChIInChI=1S/C18H18FN7O3S/c19-15-10-23-18(25-12-4-6-14(7-5-12)30(21,28)29)26-16(15)24-13-3-1-2-11(8-13)9-22-17(20)27/h1-8,10H,9H2,(H3,20,22,27)(H2,21,28,29)(H2,23,24,25,26)
InChIKeyWJSIJGIUPNCWQI-UHFFFAOYSA-N
MW431.45 g/mol
LogP1.92
Rot. Bonds7

About [3-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylurea

[3-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylurea (PubChem CID 68873174) has the molecular formula C18H18FN7O3S and a molecular weight of 431.45 g/mol. Its IUPAC name is [3-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylurea.

Molecular Properties

Compound Name[3-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylurea
PubChem CID68873174
Molecular FormulaC18H18FN7O3S
Molecular Weight431.45 g/mol
Exact Mass431.12
IUPAC Name[3-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylurea
SMILESNC(=O)NCc1cccc(Nc2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2F)c1
InChIInChI=1S/C18H18FN7O3S/c19-15-10-23-18(25-12-4-6-14(7-5-12)30(21,28)29)26-16(15)24-13-3-1-2-11(8-13)9-22-17(20)27/h1-8,10H,9H2,(H3,20,22,27)(H2,21,28,29)(H2,23,24,25,26)
InChIKeyWJSIJGIUPNCWQI-UHFFFAOYSA-N
XLogP1.92
TPSA165.12 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 51.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze [3-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[4-(3-aminoanilino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 59174760
2-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylamino]butanamide
CID 68874129
3-[[5-fluoro-4-[4-(prop-2-ynylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 23648558
N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]thiophene-2-sulfonamide
CID 69263213
4-[2-[[4-[3-[(ethylsulfamoylamino)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 71059389
N-[[4-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]thiophene-2-sulfonamide
CID 24743644
2-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methylphenoxy]acetamide
CID 15605078
4-[[5-fluoro-4-[4-[(methylsulfonylmethylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 87758167
4-[[4-[4-[2-(ethylsulfonylamino)ethyl]anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 24743683
3-[[5-fluoro-4-(4-pyridin-4-yloxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide
CID 68870477
2-[4-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N-prop-2-enylacetamide
CID 68872226
2-amino-N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]-4-methyl-1,3-thiazole-5-sulfonamide
CID 24743541

Frequently Asked Questions

What is the IUPAC name of [3-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylurea?
The IUPAC name of [3-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylurea (CID 68873174) is [3-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylurea.
What is the SMILES notation for [3-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylurea?
The canonical SMILES for [3-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylurea is NC(=O)NCc1cccc(Nc2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2F)c1.
What is the InChIKey of [3-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylurea?
The InChIKey is WJSIJGIUPNCWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN7O3S/c19-15-10-23-18(25-12-4-6-14(7-5-12)30(21,28)29)26-16(15)24-13-3-1-2-11(8-13)9-22-17(20)27/h1-8,10H,9H2,(H3,20,22,27)(H2,21,28,29)(H2,23,24,25,26).
What are the key properties of [3-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylurea?
[3-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylurea has a molecular weight of 431.45 g/mol, XLogP of 1.92, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylurea is sourced from PubChem (CID 68873174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).