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

C19H17ClFN5O4S — CID 154638110

IUPAC5-chloro-2-N-(4-fluoro-3-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(F)c([N+](=O)[O-])c2)ncc1Cl
InChIInChI=1S/C19H17ClFN5O4S/c1-11(2)31(29,30)17-6-4-3-5-15(17)24-18-13(20)10-22-19(25-18)23-12-7-8-14(21)16(9-12)26(27)28/h3-11H,1-2H3,(H2,22,23,24,25)
InChIKeyQUVYFRBKWKGQQA-UHFFFAOYSA-N
MW465.89 g/mol
LogP4.85
Rot. Bonds7

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

5-chloro-2-N-(4-fluoro-3-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 154638110) has the molecular formula C19H17ClFN5O4S and a molecular weight of 465.89 g/mol. Its IUPAC name is 5-chloro-2-N-(4-fluoro-3-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-(4-fluoro-3-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID154638110
Molecular FormulaC19H17ClFN5O4S
Molecular Weight465.89 g/mol
Exact Mass465.07
IUPAC Name5-chloro-2-N-(4-fluoro-3-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(F)c([N+](=O)[O-])c2)ncc1Cl
InChIInChI=1S/C19H17ClFN5O4S/c1-11(2)31(29,30)17-6-4-3-5-15(17)24-18-13(20)10-22-19(25-18)23-12-7-8-14(21)16(9-12)26(27)28/h3-11H,1-2H3,(H2,22,23,24,25)
InChIKeyQUVYFRBKWKGQQA-UHFFFAOYSA-N
XLogP4.85
TPSA127.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.89
LogP ≤ 54.85
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'}

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Related Compounds

(2S)-2-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]propanamide
CID 118722213
N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 118722226
N-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide
CID 164616925
5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)-2-N-[4-(thiomorpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine
CID 168270325
Somcl-12-81
CID 77461036
5-chloro-2-N-[(E)-(2-fluorophenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134134461
5-chloro-2-N-[(E)-1-(2-fluorophenyl)ethylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134138266
ALK/ROS1 inhibitor 7d
CID 134140023
5-chloro-2-N-[(E)-(4-fluorophenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134140179
5-chloro-2-N-[(E)-(2,4-difluorophenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134143059
2-N-[(E)-benzylideneamino]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134153887
5-chloro-2-N-[(E)-1-(2,4-difluorophenyl)ethylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134154935

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-(4-fluoro-3-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-(4-fluoro-3-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 154638110) is 5-chloro-2-N-(4-fluoro-3-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-(4-fluoro-3-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-(4-fluoro-3-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(F)c([N+](=O)[O-])c2)ncc1Cl.
What is the InChIKey of 5-chloro-2-N-(4-fluoro-3-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is QUVYFRBKWKGQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN5O4S/c1-11(2)31(29,30)17-6-4-3-5-15(17)24-18-13(20)10-22-19(25-18)23-12-7-8-14(21)16(9-12)26(27)28/h3-11H,1-2H3,(H2,22,23,24,25).
What are the key properties of 5-chloro-2-N-(4-fluoro-3-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-(4-fluoro-3-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 465.89 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-(4-fluoro-3-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 154638110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).