N-[6-(4-nitrophenyl)pyrimidin-4-yl]quinoline-4-carboxamide

C20H13N5O3 — CID 142724100

IUPACN-[6-(4-nitrophenyl)pyrimidin-4-yl]quinoline-4-carboxamide
SMILESO=C(Nc1cc(-c2ccc([N+](=O)[O-])cc2)ncn1)c1ccnc2ccccc12
InChIInChI=1S/C20H13N5O3/c26-20(16-9-10-21-17-4-2-1-3-15(16)17)24-19-11-18(22-12-23-19)13-5-7-14(8-6-13)25(27)28/h1-12H,(H,22,23,24,26)
InChIKeyNTODGSYAFNFEBW-UHFFFAOYSA-N
MW371.36 g/mol
LogP3.85
Rot. Bonds4

About N-[6-(4-nitrophenyl)pyrimidin-4-yl]quinoline-4-carboxamide

N-[6-(4-nitrophenyl)pyrimidin-4-yl]quinoline-4-carboxamide (PubChem CID 142724100) has the molecular formula C20H13N5O3 and a molecular weight of 371.36 g/mol. Its IUPAC name is N-[6-(4-nitrophenyl)pyrimidin-4-yl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[6-(4-nitrophenyl)pyrimidin-4-yl]quinoline-4-carboxamide
PubChem CID142724100
Molecular FormulaC20H13N5O3
Molecular Weight371.36 g/mol
Exact Mass371.10
IUPAC NameN-[6-(4-nitrophenyl)pyrimidin-4-yl]quinoline-4-carboxamide
SMILESO=C(Nc1cc(-c2ccc([N+](=O)[O-])cc2)ncn1)c1ccnc2ccccc12
InChIInChI=1S/C20H13N5O3/c26-20(16-9-10-21-17-4-2-1-3-15(16)17)24-19-11-18(22-12-23-19)13-5-7-14(8-6-13)25(27)28/h1-12H,(H,22,23,24,26)
InChIKeyNTODGSYAFNFEBW-UHFFFAOYSA-N
XLogP3.85
TPSA110.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[6-[4-(benzylamino)phenyl]pyrimidin-4-yl]quinoline-4-carboxamide
CID 142724053
N-[2-(3-nitrophenyl)phenyl]quinoline-4-carboxamide
CID 142724022
N-(4-methyl-3-nitrophenyl)quinoline-4-carboxamide
CID 134008354
N-(2-phenylphenyl)quinoline-4-carboxamide
CID 142724043
N'-(4-nitrobenzoyl)-2-phenylquinoline-4-carbohydrazide
CID 3126530
N-(2-amino-4-hydroxyphenyl)quinoline-4-carboxamide
CID 107697606
N-[2-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethyl]quinoline-4-carboxamide
CID 70272653
2-(4-methoxyphenyl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide
CID 2930757
2-(4-bromophenyl)-N-(3-nitrophenyl)quinoline-4-carboxamide
CID 5047594
N-(4-iodo-2-methylphenyl)quinoline-4-carboxamide
CID 134008388
(E)-4-(3-nitrophenyl)-3-quinolin-4-ylbut-3-en-2-one
CID 19107306
2-(4-ethoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide
CID 4300165

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-nitrophenyl)pyrimidin-4-yl]quinoline-4-carboxamide?
The IUPAC name of N-[6-(4-nitrophenyl)pyrimidin-4-yl]quinoline-4-carboxamide (CID 142724100) is N-[6-(4-nitrophenyl)pyrimidin-4-yl]quinoline-4-carboxamide.
What is the SMILES notation for N-[6-(4-nitrophenyl)pyrimidin-4-yl]quinoline-4-carboxamide?
The canonical SMILES for N-[6-(4-nitrophenyl)pyrimidin-4-yl]quinoline-4-carboxamide is O=C(Nc1cc(-c2ccc([N+](=O)[O-])cc2)ncn1)c1ccnc2ccccc12.
What is the InChIKey of N-[6-(4-nitrophenyl)pyrimidin-4-yl]quinoline-4-carboxamide?
The InChIKey is NTODGSYAFNFEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N5O3/c26-20(16-9-10-21-17-4-2-1-3-15(16)17)24-19-11-18(22-12-23-19)13-5-7-14(8-6-13)25(27)28/h1-12H,(H,22,23,24,26).
What are the key properties of N-[6-(4-nitrophenyl)pyrimidin-4-yl]quinoline-4-carboxamide?
N-[6-(4-nitrophenyl)pyrimidin-4-yl]quinoline-4-carboxamide has a molecular weight of 371.36 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-nitrophenyl)pyrimidin-4-yl]quinoline-4-carboxamide is sourced from PubChem (CID 142724100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).