N-[4-[[[2-(methylamino)-6-nitroquinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide

C22H19N7O3 — CID 68946979

IUPACN-[4-[[[2-(methylamino)-6-nitroquinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide
SMILESCNc1nc(NCc2ccc(NC(=O)c3cccnc3)cc2)c2cc([N+](=O)[O-])ccc2n1
InChIInChI=1S/C22H19N7O3/c1-23-22-27-19-9-8-17(29(31)32)11-18(19)20(28-22)25-12-14-4-6-16(7-5-14)26-21(30)15-3-2-10-24-13-15/h2-11,13H,12H2,1H3,(H,26,30)(H2,23,25,27,28)
InChIKeyMRTPRLAHKIGQLP-UHFFFAOYSA-N
MW429.44 g/mol
LogP3.84
Rot. Bonds7

About N-[4-[[[2-(methylamino)-6-nitroquinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide

N-[4-[[[2-(methylamino)-6-nitroquinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide (PubChem CID 68946979) has the molecular formula C22H19N7O3 and a molecular weight of 429.44 g/mol. Its IUPAC name is N-[4-[[[2-(methylamino)-6-nitroquinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[[[2-(methylamino)-6-nitroquinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide
PubChem CID68946979
Molecular FormulaC22H19N7O3
Molecular Weight429.44 g/mol
Exact Mass429.15
IUPAC NameN-[4-[[[2-(methylamino)-6-nitroquinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide
SMILESCNc1nc(NCc2ccc(NC(=O)c3cccnc3)cc2)c2cc([N+](=O)[O-])ccc2n1
InChIInChI=1S/C22H19N7O3/c1-23-22-27-19-9-8-17(29(31)32)11-18(19)20(28-22)25-12-14-4-6-16(7-5-14)26-21(30)15-3-2-10-24-13-15/h2-11,13H,12H2,1H3,(H,26,30)(H2,23,25,27,28)
InChIKeyMRTPRLAHKIGQLP-UHFFFAOYSA-N
XLogP3.84
TPSA134.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 53.84
H-Bond Donors ≤ 53
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-[4-[[[2-(methylamino)-6-nitroquinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide?
The IUPAC name of N-[4-[[[2-(methylamino)-6-nitroquinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide (CID 68946979) is N-[4-[[[2-(methylamino)-6-nitroquinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[[[2-(methylamino)-6-nitroquinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-[[[2-(methylamino)-6-nitroquinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide is CNc1nc(NCc2ccc(NC(=O)c3cccnc3)cc2)c2cc([N+](=O)[O-])ccc2n1.
What is the InChIKey of N-[4-[[[2-(methylamino)-6-nitroquinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide?
The InChIKey is MRTPRLAHKIGQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O3/c1-23-22-27-19-9-8-17(29(31)32)11-18(19)20(28-22)25-12-14-4-6-16(7-5-14)26-21(30)15-3-2-10-24-13-15/h2-11,13H,12H2,1H3,(H,26,30)(H2,23,25,27,28).
What are the key properties of N-[4-[[[2-(methylamino)-6-nitroquinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide?
N-[4-[[[2-(methylamino)-6-nitroquinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide has a molecular weight of 429.44 g/mol, XLogP of 3.84, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[2-(methylamino)-6-nitroquinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 68946979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).