N-(4-chloro-3-nitrophenyl)-6-phenylmethoxypyrimidine-4-carboxamide

C18H13ClN4O4 — CID 121167939

IUPACN-(4-chloro-3-nitrophenyl)-6-phenylmethoxypyrimidine-4-carboxamide
SMILESO=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1cc(OCc2ccccc2)ncn1
InChIInChI=1S/C18H13ClN4O4/c19-14-7-6-13(8-16(14)23(25)26)22-18(24)15-9-17(21-11-20-15)27-10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,22,24)
InChIKeyJZZXEAPRSTZFFS-UHFFFAOYSA-N
MW384.78 g/mol
LogP3.87
Rot. Bonds6

About N-(4-chloro-3-nitrophenyl)-6-phenylmethoxypyrimidine-4-carboxamide

N-(4-chloro-3-nitrophenyl)-6-phenylmethoxypyrimidine-4-carboxamide (PubChem CID 121167939) has the molecular formula C18H13ClN4O4 and a molecular weight of 384.78 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-6-phenylmethoxypyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)-6-phenylmethoxypyrimidine-4-carboxamide
PubChem CID121167939
Molecular FormulaC18H13ClN4O4
Molecular Weight384.78 g/mol
Exact Mass384.06
IUPAC NameN-(4-chloro-3-nitrophenyl)-6-phenylmethoxypyrimidine-4-carboxamide
SMILESO=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1cc(OCc2ccccc2)ncn1
InChIInChI=1S/C18H13ClN4O4/c19-14-7-6-13(8-16(14)23(25)26)22-18(24)15-9-17(21-11-20-15)27-10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,22,24)
InChIKeyJZZXEAPRSTZFFS-UHFFFAOYSA-N
XLogP3.87
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.78
LogP ≤ 53.87
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

6-phenylmethoxy-N-(4-phenylmethoxyphenyl)pyrimidine-4-carboxamide
CID 121167975
methyl 4-[(6-phenylmethoxypyrimidine-4-carbonyl)amino]benzoate
CID 121167799
6-ethoxy-N-(4-fluoro-3-nitrophenyl)pyrimidine-4-carboxamide
CID 121167574
N-(4-chloro-3-nitrophenyl)-4-[(2-phenylacetyl)amino]benzamide
CID 17119387
N-(1,3-benzothiazol-2-yl)-6-phenylmethoxypyrimidine-4-carboxamide
CID 121167812
N-naphthalen-1-yl-6-phenylmethoxypyrimidine-4-carboxamide
CID 121167837
1-(4-chloro-3-nitrophenyl)-3-(phenoxymethyl)urea
CID 108888829
6-chloro-N-(4-chloro-3-nitrophenyl)pyridazine-3-carboxamide
CID 61040906
N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-phenylpropanamide
CID 4627861
N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-phenylmethoxypyrimidine-4-carboxamide
CID 121167926
4-chloro-2-nitro-N-(4-phenylmethoxyphenyl)benzamide
CID 1105902
N-(4-chloro-3-nitrophenyl)-2-iodobenzamide
CID 3343277

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-nitrophenyl)-6-phenylmethoxypyrimidine-4-carboxamide?
The IUPAC name of N-(4-chloro-3-nitrophenyl)-6-phenylmethoxypyrimidine-4-carboxamide (CID 121167939) is N-(4-chloro-3-nitrophenyl)-6-phenylmethoxypyrimidine-4-carboxamide.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-6-phenylmethoxypyrimidine-4-carboxamide?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)-6-phenylmethoxypyrimidine-4-carboxamide is O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1cc(OCc2ccccc2)ncn1.
What is the InChIKey of N-(4-chloro-3-nitrophenyl)-6-phenylmethoxypyrimidine-4-carboxamide?
The InChIKey is JZZXEAPRSTZFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O4/c19-14-7-6-13(8-16(14)23(25)26)22-18(24)15-9-17(21-11-20-15)27-10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,22,24).
What are the key properties of N-(4-chloro-3-nitrophenyl)-6-phenylmethoxypyrimidine-4-carboxamide?
N-(4-chloro-3-nitrophenyl)-6-phenylmethoxypyrimidine-4-carboxamide has a molecular weight of 384.78 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-nitrophenyl)-6-phenylmethoxypyrimidine-4-carboxamide is sourced from PubChem (CID 121167939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).