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

C23H17BrF6N6O — CID 162667152

IUPACN-[(E)-[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-4-(3-bromoanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESO=C(N/N=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCc2ncnc(Nc3cccc(Br)c3)c2C1
InChIInChI=1S/C23H17BrF6N6O/c24-16-2-1-3-17(9-16)34-20-18-11-36(5-4-19(18)31-12-32-20)21(37)35-33-10-13-6-14(22(25,26)27)8-15(7-13)23(28,29)30/h1-3,6-10,12H,4-5,11H2,(H,35,37)(H,31,32,34)/b33-10+
InChIKeyVWOWHTLJLIYBBC-AOJZPQQRSA-N
MW587.32 g/mol
LogP6.12
Rot. Bonds4

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

N-[(E)-[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-4-(3-bromoanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (PubChem CID 162667152) has the molecular formula C23H17BrF6N6O and a molecular weight of 587.32 g/mol. Its IUPAC name is N-[(E)-[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-4-(3-bromoanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[(E)-[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-4-(3-bromoanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
PubChem CID162667152
Molecular FormulaC23H17BrF6N6O
Molecular Weight587.32 g/mol
Exact Mass586.06
IUPAC NameN-[(E)-[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-4-(3-bromoanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESO=C(N/N=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCc2ncnc(Nc3cccc(Br)c3)c2C1
InChIInChI=1S/C23H17BrF6N6O/c24-16-2-1-3-17(9-16)34-20-18-11-36(5-4-19(18)31-12-32-20)21(37)35-33-10-13-6-14(22(25,26)27)8-15(7-13)23(28,29)30/h1-3,6-10,12H,4-5,11H2,(H,35,37)(H,31,32,34)/b33-10+
InChIKeyVWOWHTLJLIYBBC-AOJZPQQRSA-N
XLogP6.12
TPSA82.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.32
LogP ≤ 56.12
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 N-[(E)-[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-4-(3-bromoanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[(E)-[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-4-(3-bromoanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (CID 162667152) is N-[(E)-[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-4-(3-bromoanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[(E)-[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-4-(3-bromoanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[(E)-[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-4-(3-bromoanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is O=C(N/N=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCc2ncnc(Nc3cccc(Br)c3)c2C1.
What is the InChIKey of N-[(E)-[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-4-(3-bromoanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The InChIKey is VWOWHTLJLIYBBC-AOJZPQQRSA-N. The full InChI is InChI=1S/C23H17BrF6N6O/c24-16-2-1-3-17(9-16)34-20-18-11-36(5-4-19(18)31-12-32-20)21(37)35-33-10-13-6-14(22(25,26)27)8-15(7-13)23(28,29)30/h1-3,6-10,12H,4-5,11H2,(H,35,37)(H,31,32,34)/b33-10+.
What are the key properties of N-[(E)-[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-4-(3-bromoanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
N-[(E)-[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-4-(3-bromoanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide has a molecular weight of 587.32 g/mol, XLogP of 6.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-4-(3-bromoanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 162667152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).