N-(1,4-dihydroquinazolin-2-ylmethyl)-1,3-dimethyl-4-nitropyrazol-5-amine

C14H16N6O2 — CID 71874505

IUPACN-(1,4-dihydroquinazolin-2-ylmethyl)-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESCc1nn(C)c(NCC2=NCc3ccccc3N2)c1[N+](=O)[O-]
InChIInChI=1S/C14H16N6O2/c1-9-13(20(21)22)14(19(2)18-9)16-8-12-15-7-10-5-3-4-6-11(10)17-12/h3-6,16H,7-8H2,1-2H3,(H,15,17)
InChIKeyYDPGYYLJHJKMIQ-UHFFFAOYSA-N
MW300.32 g/mol
LogP2.07
Rot. Bonds4

About N-(1,4-dihydroquinazolin-2-ylmethyl)-1,3-dimethyl-4-nitropyrazol-5-amine

N-(1,4-dihydroquinazolin-2-ylmethyl)-1,3-dimethyl-4-nitropyrazol-5-amine (PubChem CID 71874505) has the molecular formula C14H16N6O2 and a molecular weight of 300.32 g/mol. Its IUPAC name is N-(1,4-dihydroquinazolin-2-ylmethyl)-1,3-dimethyl-4-nitropyrazol-5-amine.

Molecular Properties

Compound NameN-(1,4-dihydroquinazolin-2-ylmethyl)-1,3-dimethyl-4-nitropyrazol-5-amine
PubChem CID71874505
Molecular FormulaC14H16N6O2
Molecular Weight300.32 g/mol
Exact Mass300.13
IUPAC NameN-(1,4-dihydroquinazolin-2-ylmethyl)-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESCc1nn(C)c(NCC2=NCc3ccccc3N2)c1[N+](=O)[O-]
InChIInChI=1S/C14H16N6O2/c1-9-13(20(21)22)14(19(2)18-9)16-8-12-15-7-10-5-3-4-6-11(10)17-12/h3-6,16H,7-8H2,1-2H3,(H,15,17)
InChIKeyYDPGYYLJHJKMIQ-UHFFFAOYSA-N
XLogP2.07
TPSA97.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(1,4-dihydroquinazolin-2-ylmethyl)-1,3-dimethyl-4-nitropyrazol-5-amine?
The IUPAC name of N-(1,4-dihydroquinazolin-2-ylmethyl)-1,3-dimethyl-4-nitropyrazol-5-amine (CID 71874505) is N-(1,4-dihydroquinazolin-2-ylmethyl)-1,3-dimethyl-4-nitropyrazol-5-amine.
What is the SMILES notation for N-(1,4-dihydroquinazolin-2-ylmethyl)-1,3-dimethyl-4-nitropyrazol-5-amine?
The canonical SMILES for N-(1,4-dihydroquinazolin-2-ylmethyl)-1,3-dimethyl-4-nitropyrazol-5-amine is Cc1nn(C)c(NCC2=NCc3ccccc3N2)c1[N+](=O)[O-].
What is the InChIKey of N-(1,4-dihydroquinazolin-2-ylmethyl)-1,3-dimethyl-4-nitropyrazol-5-amine?
The InChIKey is YDPGYYLJHJKMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O2/c1-9-13(20(21)22)14(19(2)18-9)16-8-12-15-7-10-5-3-4-6-11(10)17-12/h3-6,16H,7-8H2,1-2H3,(H,15,17).
What are the key properties of N-(1,4-dihydroquinazolin-2-ylmethyl)-1,3-dimethyl-4-nitropyrazol-5-amine?
N-(1,4-dihydroquinazolin-2-ylmethyl)-1,3-dimethyl-4-nitropyrazol-5-amine has a molecular weight of 300.32 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dihydroquinazolin-2-ylmethyl)-1,3-dimethyl-4-nitropyrazol-5-amine is sourced from PubChem (CID 71874505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).