4-amino-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-7-(4-nitrophenyl)pyrido[2,3-d]pyrimidine-2-thione

C26H18FN5O3S — CID 10051659

IUPAC4-amino-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-7-(4-nitrophenyl)pyrido[2,3-d]pyrimidine-2-thione
SMILESCOc1ccc(-c2cc(-c3ccc([N+](=O)[O-])cc3)nc3nc(=S)n(-c4ccc(F)cc4)c(N)c23)cc1
InChIInChI=1S/C26H18FN5O3S/c1-35-20-12-4-15(5-13-20)21-14-22(16-2-8-19(9-3-16)32(33)34)29-25-23(21)24(28)31(26(36)30-25)18-10-6-17(27)7-11-18/h2-14H,28H2,1H3
InChIKeyHHTOHJMADVVJAZ-UHFFFAOYSA-N
MW499.53 g/mol
LogP6.12
Rot. Bonds5

About 4-amino-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-7-(4-nitrophenyl)pyrido[2,3-d]pyrimidine-2-thione

4-amino-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-7-(4-nitrophenyl)pyrido[2,3-d]pyrimidine-2-thione (PubChem CID 10051659) has the molecular formula C26H18FN5O3S and a molecular weight of 499.53 g/mol. Its IUPAC name is 4-amino-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-7-(4-nitrophenyl)pyrido[2,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name4-amino-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-7-(4-nitrophenyl)pyrido[2,3-d]pyrimidine-2-thione
PubChem CID10051659
Molecular FormulaC26H18FN5O3S
Molecular Weight499.53 g/mol
Exact Mass499.11
IUPAC Name4-amino-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-7-(4-nitrophenyl)pyrido[2,3-d]pyrimidine-2-thione
SMILESCOc1ccc(-c2cc(-c3ccc([N+](=O)[O-])cc3)nc3nc(=S)n(-c4ccc(F)cc4)c(N)c23)cc1
InChIInChI=1S/C26H18FN5O3S/c1-35-20-12-4-15(5-13-20)21-14-22(16-2-8-19(9-3-16)32(33)34)29-25-23(21)24(28)31(26(36)30-25)18-10-6-17(27)7-11-18/h2-14H,28H2,1H3
InChIKeyHHTOHJMADVVJAZ-UHFFFAOYSA-N
XLogP6.12
TPSA109.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.53
LogP ≤ 56.12
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-7-(4-nitrophenyl)pyrido[2,3-d]pyrimidine-2-thione?
The IUPAC name of 4-amino-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-7-(4-nitrophenyl)pyrido[2,3-d]pyrimidine-2-thione (CID 10051659) is 4-amino-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-7-(4-nitrophenyl)pyrido[2,3-d]pyrimidine-2-thione.
What is the SMILES notation for 4-amino-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-7-(4-nitrophenyl)pyrido[2,3-d]pyrimidine-2-thione?
The canonical SMILES for 4-amino-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-7-(4-nitrophenyl)pyrido[2,3-d]pyrimidine-2-thione is COc1ccc(-c2cc(-c3ccc([N+](=O)[O-])cc3)nc3nc(=S)n(-c4ccc(F)cc4)c(N)c23)cc1.
What is the InChIKey of 4-amino-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-7-(4-nitrophenyl)pyrido[2,3-d]pyrimidine-2-thione?
The InChIKey is HHTOHJMADVVJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FN5O3S/c1-35-20-12-4-15(5-13-20)21-14-22(16-2-8-19(9-3-16)32(33)34)29-25-23(21)24(28)31(26(36)30-25)18-10-6-17(27)7-11-18/h2-14H,28H2,1H3.
What are the key properties of 4-amino-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-7-(4-nitrophenyl)pyrido[2,3-d]pyrimidine-2-thione?
4-amino-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-7-(4-nitrophenyl)pyrido[2,3-d]pyrimidine-2-thione has a molecular weight of 499.53 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-7-(4-nitrophenyl)pyrido[2,3-d]pyrimidine-2-thione is sourced from PubChem (CID 10051659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).