2-[4-(4-nitrophenoxy)phenyl]-1,4,5,6-tetrahydropyrimidine

C16H15N3O3 — CID 82251885

IUPAC2-[4-(4-nitrophenoxy)phenyl]-1,4,5,6-tetrahydropyrimidine
SMILESO=[N+]([O-])c1ccc(Oc2ccc(C3=NCCCN3)cc2)cc1
InChIInChI=1S/C16H15N3O3/c20-19(21)13-4-8-15(9-5-13)22-14-6-2-12(3-7-14)16-17-10-1-11-18-16/h2-9H,1,10-11H2,(H,17,18)
InChIKeyHLVYPJUFUZNCFI-UHFFFAOYSA-N
MW297.31 g/mol
LogP3.13
Rot. Bonds4

About 2-[4-(4-nitrophenoxy)phenyl]-1,4,5,6-tetrahydropyrimidine

2-[4-(4-nitrophenoxy)phenyl]-1,4,5,6-tetrahydropyrimidine (PubChem CID 82251885) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-[4-(4-nitrophenoxy)phenyl]-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name2-[4-(4-nitrophenoxy)phenyl]-1,4,5,6-tetrahydropyrimidine
PubChem CID82251885
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name2-[4-(4-nitrophenoxy)phenyl]-1,4,5,6-tetrahydropyrimidine
SMILESO=[N+]([O-])c1ccc(Oc2ccc(C3=NCCCN3)cc2)cc1
InChIInChI=1S/C16H15N3O3/c20-19(21)13-4-8-15(9-5-13)22-14-6-2-12(3-7-14)16-17-10-1-11-18-16/h2-9H,1,10-11H2,(H,17,18)
InChIKeyHLVYPJUFUZNCFI-UHFFFAOYSA-N
XLogP3.13
TPSA76.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-nitro-N-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]benzamide
CID 82240227
2-[4-[(3-nitrophenyl)methoxy]phenyl]-4,5-dihydro-1H-imidazole
CID 82251895
2,4,6-tris[4-(4-nitrophenoxy)phenyl]pyridine
CID 71623316
2-[4-(2-phenylethoxy)phenyl]-1,4,5,6-tetrahydropyrimidine
CID 82249038
methyl 4-(1,4,5,6-tetrahydropyrimidin-2-yl)benzoate
CID 101477525
2-[3-fluoro-4-(3-nitrophenoxy)phenyl]-4,5-dihydro-1H-imidazole
CID 82252404
6-(4,5-dihydro-1H-imidazol-2-yl)-2-(4-nitrophenyl)-1,3-benzothiazole
CID 46232051
2-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-4,5-dihydro-1H-imidazole
CID 82240282
6-chloro-4-[4-(4-nitrophenoxy)phenyl]-1H-1,3,5-triazin-2-one
CID 135632034
1-nitro-4-(4-nitrophenyl)benzene;piperazine
CID 175101984
1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]ethyl]benzene
CID 139816663
2-phenyl-4,5,6,7-tetrahydro-1H-1,3-diazepine
CID 576157

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-nitrophenoxy)phenyl]-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 2-[4-(4-nitrophenoxy)phenyl]-1,4,5,6-tetrahydropyrimidine (CID 82251885) is 2-[4-(4-nitrophenoxy)phenyl]-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 2-[4-(4-nitrophenoxy)phenyl]-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 2-[4-(4-nitrophenoxy)phenyl]-1,4,5,6-tetrahydropyrimidine is O=[N+]([O-])c1ccc(Oc2ccc(C3=NCCCN3)cc2)cc1.
What is the InChIKey of 2-[4-(4-nitrophenoxy)phenyl]-1,4,5,6-tetrahydropyrimidine?
The InChIKey is HLVYPJUFUZNCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3/c20-19(21)13-4-8-15(9-5-13)22-14-6-2-12(3-7-14)16-17-10-1-11-18-16/h2-9H,1,10-11H2,(H,17,18).
What are the key properties of 2-[4-(4-nitrophenoxy)phenyl]-1,4,5,6-tetrahydropyrimidine?
2-[4-(4-nitrophenoxy)phenyl]-1,4,5,6-tetrahydropyrimidine has a molecular weight of 297.31 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-nitrophenoxy)phenyl]-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 82251885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).