4-(3-chloro-4-fluoroanilino)-N-[(E)-(4-chlorophenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide

C21H17Cl2FN6O — CID 162658067

IUPAC4-(3-chloro-4-fluoroanilino)-N-[(E)-(4-chlorophenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESO=C(N/N=C/c1ccc(Cl)cc1)N1CCc2ncnc(Nc3ccc(F)c(Cl)c3)c2C1
InChIInChI=1S/C21H17Cl2FN6O/c22-14-3-1-13(2-4-14)10-27-29-21(31)30-8-7-19-16(11-30)20(26-12-25-19)28-15-5-6-18(24)17(23)9-15/h1-6,9-10,12H,7-8,11H2,(H,29,31)(H,25,26,28)/b27-10+
InChIKeyARXKMGRNHJWHRP-YPXUMCKCSA-N
MW459.31 g/mol
LogP4.77
Rot. Bonds4

About 4-(3-chloro-4-fluoroanilino)-N-[(E)-(4-chlorophenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide

4-(3-chloro-4-fluoroanilino)-N-[(E)-(4-chlorophenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (PubChem CID 162658067) has the molecular formula C21H17Cl2FN6O and a molecular weight of 459.31 g/mol. Its IUPAC name is 4-(3-chloro-4-fluoroanilino)-N-[(E)-(4-chlorophenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-(3-chloro-4-fluoroanilino)-N-[(E)-(4-chlorophenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
PubChem CID162658067
Molecular FormulaC21H17Cl2FN6O
Molecular Weight459.31 g/mol
Exact Mass458.08
IUPAC Name4-(3-chloro-4-fluoroanilino)-N-[(E)-(4-chlorophenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESO=C(N/N=C/c1ccc(Cl)cc1)N1CCc2ncnc(Nc3ccc(F)c(Cl)c3)c2C1
InChIInChI=1S/C21H17Cl2FN6O/c22-14-3-1-13(2-4-14)10-27-29-21(31)30-8-7-19-16(11-30)20(26-12-25-19)28-15-5-6-18(24)17(23)9-15/h1-6,9-10,12H,7-8,11H2,(H,29,31)(H,25,26,28)/b27-10+
InChIKeyARXKMGRNHJWHRP-YPXUMCKCSA-N
XLogP4.77
TPSA82.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.31
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluoroanilino)-N-[(E)-(4-chlorophenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-(3-chloro-4-fluoroanilino)-N-[(E)-(4-chlorophenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (CID 162658067) is 4-(3-chloro-4-fluoroanilino)-N-[(E)-(4-chlorophenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-(3-chloro-4-fluoroanilino)-N-[(E)-(4-chlorophenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-(3-chloro-4-fluoroanilino)-N-[(E)-(4-chlorophenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is O=C(N/N=C/c1ccc(Cl)cc1)N1CCc2ncnc(Nc3ccc(F)c(Cl)c3)c2C1.
What is the InChIKey of 4-(3-chloro-4-fluoroanilino)-N-[(E)-(4-chlorophenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The InChIKey is ARXKMGRNHJWHRP-YPXUMCKCSA-N. The full InChI is InChI=1S/C21H17Cl2FN6O/c22-14-3-1-13(2-4-14)10-27-29-21(31)30-8-7-19-16(11-30)20(26-12-25-19)28-15-5-6-18(24)17(23)9-15/h1-6,9-10,12H,7-8,11H2,(H,29,31)(H,25,26,28)/b27-10+.
What are the key properties of 4-(3-chloro-4-fluoroanilino)-N-[(E)-(4-chlorophenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
4-(3-chloro-4-fluoroanilino)-N-[(E)-(4-chlorophenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide has a molecular weight of 459.31 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluoroanilino)-N-[(E)-(4-chlorophenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 162658067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).