5-(2-chloro-5-fluoropyrimidin-4-yl)-2-fluoro-N-[4-[3-(methylsulfanylmethyl)-5-nitrophenoxy]pentyl]aniline

C23H23ClF2N4O3S — CID 154032358

IUPAC5-(2-chloro-5-fluoropyrimidin-4-yl)-2-fluoro-N-[4-[3-(methylsulfanylmethyl)-5-nitrophenoxy]pentyl]aniline
SMILESCSCc1cc(OC(C)CCCNc2cc(-c3nc(Cl)ncc3F)ccc2F)cc([N+](=O)[O-])c1
InChIInChI=1S/C23H23ClF2N4O3S/c1-14(33-18-9-15(13-34-2)8-17(11-18)30(31)32)4-3-7-27-21-10-16(5-6-19(21)25)22-20(26)12-28-23(24)29-22/h5-6,8-12,14,27H,3-4,7,13H2,1-2H3
InChIKeyUMJXHLCMVNSVJC-UHFFFAOYSA-N
MW508.98 g/mol
LogP6.51
Rot. Bonds11

About 5-(2-chloro-5-fluoropyrimidin-4-yl)-2-fluoro-N-[4-[3-(methylsulfanylmethyl)-5-nitrophenoxy]pentyl]aniline

5-(2-chloro-5-fluoropyrimidin-4-yl)-2-fluoro-N-[4-[3-(methylsulfanylmethyl)-5-nitrophenoxy]pentyl]aniline (PubChem CID 154032358) has the molecular formula C23H23ClF2N4O3S and a molecular weight of 508.98 g/mol. Its IUPAC name is 5-(2-chloro-5-fluoropyrimidin-4-yl)-2-fluoro-N-[4-[3-(methylsulfanylmethyl)-5-nitrophenoxy]pentyl]aniline.

Molecular Properties

Compound Name5-(2-chloro-5-fluoropyrimidin-4-yl)-2-fluoro-N-[4-[3-(methylsulfanylmethyl)-5-nitrophenoxy]pentyl]aniline
PubChem CID154032358
Molecular FormulaC23H23ClF2N4O3S
Molecular Weight508.98 g/mol
Exact Mass508.11
IUPAC Name5-(2-chloro-5-fluoropyrimidin-4-yl)-2-fluoro-N-[4-[3-(methylsulfanylmethyl)-5-nitrophenoxy]pentyl]aniline
SMILESCSCc1cc(OC(C)CCCNc2cc(-c3nc(Cl)ncc3F)ccc2F)cc([N+](=O)[O-])c1
InChIInChI=1S/C23H23ClF2N4O3S/c1-14(33-18-9-15(13-34-2)8-17(11-18)30(31)32)4-3-7-27-21-10-16(5-6-19(21)25)22-20(26)12-28-23(24)29-22/h5-6,8-12,14,27H,3-4,7,13H2,1-2H3
InChIKeyUMJXHLCMVNSVJC-UHFFFAOYSA-N
XLogP6.51
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.98
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-fluoro-4-(4-fluoro-3-nitrophenyl)pyrimidine
CID 135346621
2-chloro-5-fluoro-4-(4-propan-2-yloxyphenyl)pyrimidine
CID 79079530
tert-butyl N-[[3-amino-5-[5-[5-(2-chloro-5-fluoropyrimidin-4-yl)-2-fluoroanilino]pentoxy]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
CID 155263691
1-chloro-3-(methylsulfanylmethyl)-5-nitrobenzene
CID 70976465
2-chloro-4-(3-chloro-4-fluorophenyl)-5-fluoropyrimidine
CID 86219997
2-chloro-5-fluoro-4-(3-fluoro-4-methoxyphenyl)pyrimidine
CID 79079653
2-fluoro-5-nitro-N-pentylaniline
CID 43718990
tert-butyl-[4-[3-(methylsulfonylmethyl)-5-nitrophenoxy]pentoxy]-diphenylsilane
CID 142438604
2,4-dichloro-N-[(3-methoxy-5-nitrophenyl)methyl]aniline
CID 81146124
3-chloro-N-(3-methylsulfanylpropyl)-5-nitropyridin-2-amine
CID 103679906
2-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]-4-methylaniline
CID 81145796
N-ethyl-3-nitro-5-pentan-2-yloxyaniline
CID 102989295

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-5-fluoropyrimidin-4-yl)-2-fluoro-N-[4-[3-(methylsulfanylmethyl)-5-nitrophenoxy]pentyl]aniline?
The IUPAC name of 5-(2-chloro-5-fluoropyrimidin-4-yl)-2-fluoro-N-[4-[3-(methylsulfanylmethyl)-5-nitrophenoxy]pentyl]aniline (CID 154032358) is 5-(2-chloro-5-fluoropyrimidin-4-yl)-2-fluoro-N-[4-[3-(methylsulfanylmethyl)-5-nitrophenoxy]pentyl]aniline.
What is the SMILES notation for 5-(2-chloro-5-fluoropyrimidin-4-yl)-2-fluoro-N-[4-[3-(methylsulfanylmethyl)-5-nitrophenoxy]pentyl]aniline?
The canonical SMILES for 5-(2-chloro-5-fluoropyrimidin-4-yl)-2-fluoro-N-[4-[3-(methylsulfanylmethyl)-5-nitrophenoxy]pentyl]aniline is CSCc1cc(OC(C)CCCNc2cc(-c3nc(Cl)ncc3F)ccc2F)cc([N+](=O)[O-])c1.
What is the InChIKey of 5-(2-chloro-5-fluoropyrimidin-4-yl)-2-fluoro-N-[4-[3-(methylsulfanylmethyl)-5-nitrophenoxy]pentyl]aniline?
The InChIKey is UMJXHLCMVNSVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF2N4O3S/c1-14(33-18-9-15(13-34-2)8-17(11-18)30(31)32)4-3-7-27-21-10-16(5-6-19(21)25)22-20(26)12-28-23(24)29-22/h5-6,8-12,14,27H,3-4,7,13H2,1-2H3.
What are the key properties of 5-(2-chloro-5-fluoropyrimidin-4-yl)-2-fluoro-N-[4-[3-(methylsulfanylmethyl)-5-nitrophenoxy]pentyl]aniline?
5-(2-chloro-5-fluoropyrimidin-4-yl)-2-fluoro-N-[4-[3-(methylsulfanylmethyl)-5-nitrophenoxy]pentyl]aniline has a molecular weight of 508.98 g/mol, XLogP of 6.51, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-5-fluoropyrimidin-4-yl)-2-fluoro-N-[4-[3-(methylsulfanylmethyl)-5-nitrophenoxy]pentyl]aniline is sourced from PubChem (CID 154032358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).