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

C20H19ClFN5O4S — CID 159438386

IUPAC5-chloro-2-N-(4-fluoro-2-methyl-5-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCc1cc(F)c([N+](=O)[O-])cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C20H19ClFN5O4S/c1-11(2)32(30,31)18-7-5-4-6-15(18)24-19-13(21)10-23-20(26-19)25-16-9-17(27(28)29)14(22)8-12(16)3/h4-11H,1-3H3,(H2,23,24,25,26)
InChIKeyUFZQDNITTMDPMF-UHFFFAOYSA-N
MW479.92 g/mol
LogP5.16
Rot. Bonds7

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

5-chloro-2-N-(4-fluoro-2-methyl-5-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 159438386) has the molecular formula C20H19ClFN5O4S and a molecular weight of 479.92 g/mol. Its IUPAC name is 5-chloro-2-N-(4-fluoro-2-methyl-5-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-(4-fluoro-2-methyl-5-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID159438386
Molecular FormulaC20H19ClFN5O4S
Molecular Weight479.92 g/mol
Exact Mass479.08
IUPAC Name5-chloro-2-N-(4-fluoro-2-methyl-5-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCc1cc(F)c([N+](=O)[O-])cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C20H19ClFN5O4S/c1-11(2)32(30,31)18-7-5-4-6-15(18)24-19-13(21)10-23-20(26-19)25-16-9-17(27(28)29)14(22)8-12(16)3/h4-11H,1-3H3,(H2,23,24,25,26)
InChIKeyUFZQDNITTMDPMF-UHFFFAOYSA-N
XLogP5.16
TPSA127.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.92
LogP ≤ 55.16
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

5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)-2-N-[4-(thiomorpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine
CID 168270325
5-chloro-2-N-[4-(diethoxyphosphorylmethyl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 168276239
6-Chloro-17-(4-methylpiperazin-1-yl)-10-propan-2-ylsulfonyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaene
CID 56946626
5-chloro-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-N-(2-propan-2-ylsulfinylphenyl)pyrimidine-2,4-diamine
CID 71717135
5-chloro-2-N-[(E)-(2-fluorophenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134134461
5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)-2-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]pyrimidine-2,4-diamine
CID 134137314
5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)-2-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]pyrimidine-2,4-diamine
CID 134137679
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
5-chloro-2-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134152524

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-(4-fluoro-2-methyl-5-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-(4-fluoro-2-methyl-5-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 159438386) is 5-chloro-2-N-(4-fluoro-2-methyl-5-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-(4-fluoro-2-methyl-5-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-(4-fluoro-2-methyl-5-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is Cc1cc(F)c([N+](=O)[O-])cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.
What is the InChIKey of 5-chloro-2-N-(4-fluoro-2-methyl-5-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is UFZQDNITTMDPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN5O4S/c1-11(2)32(30,31)18-7-5-4-6-15(18)24-19-13(21)10-23-20(26-19)25-16-9-17(27(28)29)14(22)8-12(16)3/h4-11H,1-3H3,(H2,23,24,25,26).
What are the key properties of 5-chloro-2-N-(4-fluoro-2-methyl-5-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-(4-fluoro-2-methyl-5-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 479.92 g/mol, XLogP of 5.16, 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-2-methyl-5-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 159438386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).