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

C22H21BrN6O3S — CID 162674897

IUPAC4-(3-bromoanilino)-N-[(E)-(4-methylsulfonylphenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESCS(=O)(=O)c1ccc(/C=N/NC(=O)N2CCc3ncnc(Nc4cccc(Br)c4)c3C2)cc1
InChIInChI=1S/C22H21BrN6O3S/c1-33(31,32)18-7-5-15(6-8-18)12-26-28-22(30)29-10-9-20-19(13-29)21(25-14-24-20)27-17-4-2-3-16(23)11-17/h2-8,11-12,14H,9-10,13H2,1H3,(H,28,30)(H,24,25,27)/b26-12+
InChIKeyKSYQQFFHWCTGQV-RPPGKUMJSA-N
MW529.42 g/mol
LogP3.49
Rot. Bonds5

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

4-(3-bromoanilino)-N-[(E)-(4-methylsulfonylphenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (PubChem CID 162674897) has the molecular formula C22H21BrN6O3S and a molecular weight of 529.42 g/mol. Its IUPAC name is 4-(3-bromoanilino)-N-[(E)-(4-methylsulfonylphenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-(3-bromoanilino)-N-[(E)-(4-methylsulfonylphenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
PubChem CID162674897
Molecular FormulaC22H21BrN6O3S
Molecular Weight529.42 g/mol
Exact Mass528.06
IUPAC Name4-(3-bromoanilino)-N-[(E)-(4-methylsulfonylphenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESCS(=O)(=O)c1ccc(/C=N/NC(=O)N2CCc3ncnc(Nc4cccc(Br)c4)c3C2)cc1
InChIInChI=1S/C22H21BrN6O3S/c1-33(31,32)18-7-5-15(6-8-18)12-26-28-22(30)29-10-9-20-19(13-29)21(25-14-24-20)27-17-4-2-3-16(23)11-17/h2-8,11-12,14H,9-10,13H2,1H3,(H,28,30)(H,24,25,27)/b26-12+
InChIKeyKSYQQFFHWCTGQV-RPPGKUMJSA-N
XLogP3.49
TPSA116.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.42
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-bromoanilino)-N-[(E)-(4-methylsulfonylphenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-(3-bromoanilino)-N-[(E)-(4-methylsulfonylphenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (CID 162674897) is 4-(3-bromoanilino)-N-[(E)-(4-methylsulfonylphenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-(3-bromoanilino)-N-[(E)-(4-methylsulfonylphenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-(3-bromoanilino)-N-[(E)-(4-methylsulfonylphenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is CS(=O)(=O)c1ccc(/C=N/NC(=O)N2CCc3ncnc(Nc4cccc(Br)c4)c3C2)cc1.
What is the InChIKey of 4-(3-bromoanilino)-N-[(E)-(4-methylsulfonylphenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The InChIKey is KSYQQFFHWCTGQV-RPPGKUMJSA-N. The full InChI is InChI=1S/C22H21BrN6O3S/c1-33(31,32)18-7-5-15(6-8-18)12-26-28-22(30)29-10-9-20-19(13-29)21(25-14-24-20)27-17-4-2-3-16(23)11-17/h2-8,11-12,14H,9-10,13H2,1H3,(H,28,30)(H,24,25,27)/b26-12+.
What are the key properties of 4-(3-bromoanilino)-N-[(E)-(4-methylsulfonylphenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
4-(3-bromoanilino)-N-[(E)-(4-methylsulfonylphenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide has a molecular weight of 529.42 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromoanilino)-N-[(E)-(4-methylsulfonylphenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 162674897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).