N-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2,3-dihydro-1,3-benzoxazol-5-yl]-2-phenylpyrimidine-5-carboxamide

C25H22N4O2 — CID 145025965

IUPACN-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2,3-dihydro-1,3-benzoxazol-5-yl]-2-phenylpyrimidine-5-carboxamide
SMILESC=C/C(=C\C=C/C)C1Nc2cc(NC(=O)c3cnc(-c4ccccc4)nc3)ccc2O1
InChIInChI=1S/C25H22N4O2/c1-3-5-9-17(4-2)25-29-21-14-20(12-13-22(21)31-25)28-24(30)19-15-26-23(27-16-19)18-10-7-6-8-11-18/h3-16,25,29H,2H2,1H3,(H,28,30)/b5-3-,17-9+
InChIKeyREEQEJNPTMWWFC-KFIJFHHBSA-N
MW410.48 g/mol
LogP5.21
Rot. Bonds6

About N-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2,3-dihydro-1,3-benzoxazol-5-yl]-2-phenylpyrimidine-5-carboxamide

N-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2,3-dihydro-1,3-benzoxazol-5-yl]-2-phenylpyrimidine-5-carboxamide (PubChem CID 145025965) has the molecular formula C25H22N4O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is N-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2,3-dihydro-1,3-benzoxazol-5-yl]-2-phenylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2,3-dihydro-1,3-benzoxazol-5-yl]-2-phenylpyrimidine-5-carboxamide
PubChem CID145025965
Molecular FormulaC25H22N4O2
Molecular Weight410.48 g/mol
Exact Mass410.17
IUPAC NameN-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2,3-dihydro-1,3-benzoxazol-5-yl]-2-phenylpyrimidine-5-carboxamide
SMILESC=C/C(=C\C=C/C)C1Nc2cc(NC(=O)c3cnc(-c4ccccc4)nc3)ccc2O1
InChIInChI=1S/C25H22N4O2/c1-3-5-9-17(4-2)25-29-21-14-20(12-13-22(21)31-25)28-24(30)19-15-26-23(27-16-19)18-10-7-6-8-11-18/h3-16,25,29H,2H2,1H3,(H,28,30)/b5-3-,17-9+
InChIKeyREEQEJNPTMWWFC-KFIJFHHBSA-N
XLogP5.21
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.48
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-(3-methylphenyl)-2-phenylpyrimidine-5-carboxamide
CID 3634035
5-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-phenylpyrimidine
CID 139472537
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-4-phenylbenzamide
CID 9145109
6-[(2-phenylpyrimidine-5-carbonyl)amino]-1H-benzimidazole-2-carboxylic acid
CID 16665944
N-(3-fluorophenyl)-2-phenylpyrimidine-5-carboxamide
CID 47779233
3-methyl-N-(2-phenylpyrimidin-5-yl)-1,2-oxazole-5-carboxamide
CID 134009492
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 41274144
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-(prop-2-enoylamino)benzamide
CID 166403537
N-(3-chloro-4-thiomorpholin-4-ylphenyl)-2-phenylpyrimidine-5-carboxamide
CID 51129835
N-(2-methylphenyl)-2-phenylpyrimidine-5-carboxamide
CID 47778991
N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-2-pyridin-2-ylpyrimidine-5-carboxamide
CID 131931944
2,5-dimethyl-N-(2-phenylpyrimidin-5-yl)furan-3-carboxamide
CID 134009194

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2,3-dihydro-1,3-benzoxazol-5-yl]-2-phenylpyrimidine-5-carboxamide?
The IUPAC name of N-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2,3-dihydro-1,3-benzoxazol-5-yl]-2-phenylpyrimidine-5-carboxamide (CID 145025965) is N-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2,3-dihydro-1,3-benzoxazol-5-yl]-2-phenylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2,3-dihydro-1,3-benzoxazol-5-yl]-2-phenylpyrimidine-5-carboxamide?
The canonical SMILES for N-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2,3-dihydro-1,3-benzoxazol-5-yl]-2-phenylpyrimidine-5-carboxamide is C=C/C(=C\C=C/C)C1Nc2cc(NC(=O)c3cnc(-c4ccccc4)nc3)ccc2O1.
What is the InChIKey of N-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2,3-dihydro-1,3-benzoxazol-5-yl]-2-phenylpyrimidine-5-carboxamide?
The InChIKey is REEQEJNPTMWWFC-KFIJFHHBSA-N. The full InChI is InChI=1S/C25H22N4O2/c1-3-5-9-17(4-2)25-29-21-14-20(12-13-22(21)31-25)28-24(30)19-15-26-23(27-16-19)18-10-7-6-8-11-18/h3-16,25,29H,2H2,1H3,(H,28,30)/b5-3-,17-9+.
What are the key properties of N-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2,3-dihydro-1,3-benzoxazol-5-yl]-2-phenylpyrimidine-5-carboxamide?
N-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2,3-dihydro-1,3-benzoxazol-5-yl]-2-phenylpyrimidine-5-carboxamide has a molecular weight of 410.48 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2,3-dihydro-1,3-benzoxazol-5-yl]-2-phenylpyrimidine-5-carboxamide is sourced from PubChem (CID 145025965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).