N-(3-nitrophenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine

C19H15N7O2 — CID 6420140

IUPACN-(3-nitrophenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine
SMILESO=[N+]([O-])c1cccc(Nc2nccc(-c3cccc(Cn4cncn4)c3)n2)c1
InChIInChI=1S/C19H15N7O2/c27-26(28)17-6-2-5-16(10-17)23-19-21-8-7-18(24-19)15-4-1-3-14(9-15)11-25-13-20-12-22-25/h1-10,12-13H,11H2,(H,21,23,24)
InChIKeyUCYYHPZCJUURBY-UHFFFAOYSA-N
MW373.38 g/mol
LogP3.44
Rot. Bonds6

About N-(3-nitrophenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine

N-(3-nitrophenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine (PubChem CID 6420140) has the molecular formula C19H15N7O2 and a molecular weight of 373.38 g/mol. Its IUPAC name is N-(3-nitrophenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(3-nitrophenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine
PubChem CID6420140
Molecular FormulaC19H15N7O2
Molecular Weight373.38 g/mol
Exact Mass373.13
IUPAC NameN-(3-nitrophenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine
SMILESO=[N+]([O-])c1cccc(Nc2nccc(-c3cccc(Cn4cncn4)c3)n2)c1
InChIInChI=1S/C19H15N7O2/c27-26(28)17-6-2-5-16(10-17)23-19-21-8-7-18(24-19)15-4-1-3-14(9-15)11-25-13-20-12-22-25/h1-10,12-13H,11H2,(H,21,23,24)
InChIKeyUCYYHPZCJUURBY-UHFFFAOYSA-N
XLogP3.44
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 53.44
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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Frequently Asked Questions

What is the IUPAC name of N-(3-nitrophenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine?
The IUPAC name of N-(3-nitrophenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine (CID 6420140) is N-(3-nitrophenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for N-(3-nitrophenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine?
The canonical SMILES for N-(3-nitrophenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine is O=[N+]([O-])c1cccc(Nc2nccc(-c3cccc(Cn4cncn4)c3)n2)c1.
What is the InChIKey of N-(3-nitrophenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine?
The InChIKey is UCYYHPZCJUURBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N7O2/c27-26(28)17-6-2-5-16(10-17)23-19-21-8-7-18(24-19)15-4-1-3-14(9-15)11-25-13-20-12-22-25/h1-10,12-13H,11H2,(H,21,23,24).
What are the key properties of N-(3-nitrophenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine?
N-(3-nitrophenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine has a molecular weight of 373.38 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 6420140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).