[4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methylamino]-3-nitrophenyl]-phenylmethanone

C21H18N6O3 — CID 18208128

IUPAC[4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methylamino]-3-nitrophenyl]-phenylmethanone
SMILESCc1cc(C)n2c(CNc3ccc(C(=O)c4ccccc4)cc3[N+](=O)[O-])nnc2n1
InChIInChI=1S/C21H18N6O3/c1-13-10-14(2)26-19(24-25-21(26)23-13)12-22-17-9-8-16(11-18(17)27(29)30)20(28)15-6-4-3-5-7-15/h3-11,22H,12H2,1-2H3
InChIKeyQXEJPFXBLJTUBW-UHFFFAOYSA-N
MW402.41 g/mol
LogP3.49
Rot. Bonds6

About [4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methylamino]-3-nitrophenyl]-phenylmethanone

[4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methylamino]-3-nitrophenyl]-phenylmethanone (PubChem CID 18208128) has the molecular formula C21H18N6O3 and a molecular weight of 402.41 g/mol. Its IUPAC name is [4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methylamino]-3-nitrophenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methylamino]-3-nitrophenyl]-phenylmethanone
PubChem CID18208128
Molecular FormulaC21H18N6O3
Molecular Weight402.41 g/mol
Exact Mass402.14
IUPAC Name[4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methylamino]-3-nitrophenyl]-phenylmethanone
SMILESCc1cc(C)n2c(CNc3ccc(C(=O)c4ccccc4)cc3[N+](=O)[O-])nnc2n1
InChIInChI=1S/C21H18N6O3/c1-13-10-14(2)26-19(24-25-21(26)23-13)12-22-17-9-8-16(11-18(17)27(29)30)20(28)15-6-4-3-5-7-15/h3-11,22H,12H2,1-2H3
InChIKeyQXEJPFXBLJTUBW-UHFFFAOYSA-N
XLogP3.49
TPSA115.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 53.49
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'}

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Related Compounds

[4-[(4-hydroxyphenyl)methylamino]-3-nitrophenyl]-phenylmethanone
CID 47020734
2-(4-benzoyl-2-nitroanilino)-N-(2,6-dimethylphenyl)acetamide
CID 9184491
1-[2-[(4-benzoyl-2-nitroanilino)methyl]phenyl]-N-propan-2-ylmethanesulfonamide
CID 24561615
[4-(1,3-benzodioxol-5-ylmethylamino)-3-nitrophenyl]-phenylmethanone
CID 4780108
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide
CID 7907020
[4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrophenyl]-phenylmethanone
CID 133399676
2-(4-benzoyl-2-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168610452
4-(benzylamino)-N-methyl-3-nitrobenzamide
CID 78906795
[4-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylethylamino]-3-nitrophenyl]-phenylmethanone
CID 51943066
bis[4-(2-hydroxyethylamino)-3-nitrophenyl]methanone
CID 151369958
(1-methylimidazol-2-yl)-[4-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]-3-nitrophenyl]methanone
CID 133287029
(4-methyl-3,5-dinitrophenyl)-phenylmethanone
CID 15084102

Frequently Asked Questions

What is the IUPAC name of [4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methylamino]-3-nitrophenyl]-phenylmethanone?
The IUPAC name of [4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methylamino]-3-nitrophenyl]-phenylmethanone (CID 18208128) is [4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methylamino]-3-nitrophenyl]-phenylmethanone.
What is the SMILES notation for [4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methylamino]-3-nitrophenyl]-phenylmethanone?
The canonical SMILES for [4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methylamino]-3-nitrophenyl]-phenylmethanone is Cc1cc(C)n2c(CNc3ccc(C(=O)c4ccccc4)cc3[N+](=O)[O-])nnc2n1.
What is the InChIKey of [4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methylamino]-3-nitrophenyl]-phenylmethanone?
The InChIKey is QXEJPFXBLJTUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O3/c1-13-10-14(2)26-19(24-25-21(26)23-13)12-22-17-9-8-16(11-18(17)27(29)30)20(28)15-6-4-3-5-7-15/h3-11,22H,12H2,1-2H3.
What are the key properties of [4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methylamino]-3-nitrophenyl]-phenylmethanone?
[4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methylamino]-3-nitrophenyl]-phenylmethanone has a molecular weight of 402.41 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methylamino]-3-nitrophenyl]-phenylmethanone is sourced from PubChem (CID 18208128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).