N-[[2-amino-7-(2-pyridin-4-ylphenyl)-5,6,7,8-tetrahydroquinazolin-5-yl]methylidene]hydroxylamine

C20H19N5O — CID 174596727

IUPACN-[[2-amino-7-(2-pyridin-4-ylphenyl)-5,6,7,8-tetrahydroquinazolin-5-yl]methylidene]hydroxylamine
SMILESNc1ncc2c(n1)CC(c1ccccc1-c1ccncc1)CC2C=NO
InChIInChI=1S/C20H19N5O/c21-20-23-12-18-15(11-24-26)9-14(10-19(18)25-20)17-4-2-1-3-16(17)13-5-7-22-8-6-13/h1-8,11-12,14-15,26H,9-10H2,(H2,21,23,25)
InChIKeyRARDLJJTUFPIPG-UHFFFAOYSA-N
MW345.41 g/mol
LogP3.39
Rot. Bonds3

About N-[[2-amino-7-(2-pyridin-4-ylphenyl)-5,6,7,8-tetrahydroquinazolin-5-yl]methylidene]hydroxylamine

N-[[2-amino-7-(2-pyridin-4-ylphenyl)-5,6,7,8-tetrahydroquinazolin-5-yl]methylidene]hydroxylamine (PubChem CID 174596727) has the molecular formula C20H19N5O and a molecular weight of 345.41 g/mol. Its IUPAC name is N-[[2-amino-7-(2-pyridin-4-ylphenyl)-5,6,7,8-tetrahydroquinazolin-5-yl]methylidene]hydroxylamine.

Molecular Properties

Compound NameN-[[2-amino-7-(2-pyridin-4-ylphenyl)-5,6,7,8-tetrahydroquinazolin-5-yl]methylidene]hydroxylamine
PubChem CID174596727
Molecular FormulaC20H19N5O
Molecular Weight345.41 g/mol
Exact Mass345.16
IUPAC NameN-[[2-amino-7-(2-pyridin-4-ylphenyl)-5,6,7,8-tetrahydroquinazolin-5-yl]methylidene]hydroxylamine
SMILESNc1ncc2c(n1)CC(c1ccccc1-c1ccncc1)CC2C=NO
InChIInChI=1S/C20H19N5O/c21-20-23-12-18-15(11-24-26)9-14(10-19(18)25-20)17-4-2-1-3-16(17)13-5-7-22-8-6-13/h1-8,11-12,14-15,26H,9-10H2,(H2,21,23,25)
InChIKeyRARDLJJTUFPIPG-UHFFFAOYSA-N
XLogP3.39
TPSA97.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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-[[2-amino-7-(2-pyridin-4-ylphenyl)-5,6,7,8-tetrahydroquinazolin-5-yl]methylidene]hydroxylamine?
The IUPAC name of N-[[2-amino-7-(2-pyridin-4-ylphenyl)-5,6,7,8-tetrahydroquinazolin-5-yl]methylidene]hydroxylamine (CID 174596727) is N-[[2-amino-7-(2-pyridin-4-ylphenyl)-5,6,7,8-tetrahydroquinazolin-5-yl]methylidene]hydroxylamine.
What is the SMILES notation for N-[[2-amino-7-(2-pyridin-4-ylphenyl)-5,6,7,8-tetrahydroquinazolin-5-yl]methylidene]hydroxylamine?
The canonical SMILES for N-[[2-amino-7-(2-pyridin-4-ylphenyl)-5,6,7,8-tetrahydroquinazolin-5-yl]methylidene]hydroxylamine is Nc1ncc2c(n1)CC(c1ccccc1-c1ccncc1)CC2C=NO.
What is the InChIKey of N-[[2-amino-7-(2-pyridin-4-ylphenyl)-5,6,7,8-tetrahydroquinazolin-5-yl]methylidene]hydroxylamine?
The InChIKey is RARDLJJTUFPIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O/c21-20-23-12-18-15(11-24-26)9-14(10-19(18)25-20)17-4-2-1-3-16(17)13-5-7-22-8-6-13/h1-8,11-12,14-15,26H,9-10H2,(H2,21,23,25).
What are the key properties of N-[[2-amino-7-(2-pyridin-4-ylphenyl)-5,6,7,8-tetrahydroquinazolin-5-yl]methylidene]hydroxylamine?
N-[[2-amino-7-(2-pyridin-4-ylphenyl)-5,6,7,8-tetrahydroquinazolin-5-yl]methylidene]hydroxylamine has a molecular weight of 345.41 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-amino-7-(2-pyridin-4-ylphenyl)-5,6,7,8-tetrahydroquinazolin-5-yl]methylidene]hydroxylamine is sourced from PubChem (CID 174596727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).