5-fluoro-2-N-(3-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C19H18FN5O4S — CID 154638102

IUPAC5-fluoro-2-N-(3-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc([N+](=O)[O-])c2)ncc1F
InChIInChI=1S/C19H18FN5O4S/c1-12(2)30(28,29)17-9-4-3-8-16(17)23-18-15(20)11-21-19(24-18)22-13-6-5-7-14(10-13)25(26)27/h3-12H,1-2H3,(H2,21,22,23,24)
InChIKeyKMDNNOBGZBCLKW-UHFFFAOYSA-N
MW431.45 g/mol
LogP4.19
Rot. Bonds7

About 5-fluoro-2-N-(3-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

5-fluoro-2-N-(3-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 154638102) has the molecular formula C19H18FN5O4S and a molecular weight of 431.45 g/mol. Its IUPAC name is 5-fluoro-2-N-(3-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-2-N-(3-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID154638102
Molecular FormulaC19H18FN5O4S
Molecular Weight431.45 g/mol
Exact Mass431.11
IUPAC Name5-fluoro-2-N-(3-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc([N+](=O)[O-])c2)ncc1F
InChIInChI=1S/C19H18FN5O4S/c1-12(2)30(28,29)17-9-4-3-8-16(17)23-18-15(20)11-21-19(24-18)22-13-6-5-7-14(10-13)25(26)27/h3-12H,1-2H3,(H2,21,22,23,24)
InChIKeyKMDNNOBGZBCLKW-UHFFFAOYSA-N
XLogP4.19
TPSA127.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-fluoro-2-N-(3-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-N-(3-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-2-N-(3-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 154638102) is 5-fluoro-2-N-(3-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-2-N-(3-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-2-N-(3-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc([N+](=O)[O-])c2)ncc1F.
What is the InChIKey of 5-fluoro-2-N-(3-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is KMDNNOBGZBCLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O4S/c1-12(2)30(28,29)17-9-4-3-8-16(17)23-18-15(20)11-21-19(24-18)22-13-6-5-7-14(10-13)25(26)27/h3-12H,1-2H3,(H2,21,22,23,24).
What are the key properties of 5-fluoro-2-N-(3-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
5-fluoro-2-N-(3-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 431.45 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-N-(3-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 154638102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).