N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C19H18FN3O — CID 122263042

IUPACN-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(F)cc2)ncn1)C1CC2C=CC1C2
InChIInChI=1S/C19H18FN3O/c20-15-5-3-13(4-6-15)18-9-16(22-11-23-18)10-21-19(24)17-8-12-1-2-14(17)7-12/h1-6,9,11-12,14,17H,7-8,10H2,(H,21,24)
InChIKeyNHRGFASMNQLYCX-UHFFFAOYSA-N
MW323.37 g/mol
LogP3.11
Rot. Bonds4

About N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 122263042) has the molecular formula C19H18FN3O and a molecular weight of 323.37 g/mol. Its IUPAC name is N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound NameN-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID122263042
Molecular FormulaC19H18FN3O
Molecular Weight323.37 g/mol
Exact Mass323.14
IUPAC NameN-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(F)cc2)ncn1)C1CC2C=CC1C2
InChIInChI=1S/C19H18FN3O/c20-15-5-3-13(4-6-15)18-9-16(22-11-23-18)10-21-19(24)17-8-12-1-2-14(17)7-12/h1-6,9,11-12,14,17H,7-8,10H2,(H,21,24)
InChIKeyNHRGFASMNQLYCX-UHFFFAOYSA-N
XLogP3.11
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-acetyl-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]piperidine-4-carboxamide
CID 122262943
N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-2-methylpropanamide
CID 122262814
(E)-3-(4-fluorophenyl)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]prop-2-enamide
CID 122262836
(3aR,5R,6aS)-4-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-carboxamide
CID 134474790
N-(1H-1,2,4-triazol-5-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 60983050
1-(3-fluorophenyl)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 122263020
2-bromo-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]benzamide
CID 122262955
N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-2-(4-methoxyphenoxy)acetamide
CID 122262823
N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]quinoxaline-6-carboxamide
CID 122263018
(2S,4R)-N-[[6-(4-cyclopropylphenyl)pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 118019732
N-[(6-phenylpyrimidin-4-yl)methyl]cyclopentanecarboxamide
CID 122261740
2-(4-fluorophenyl)-N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]acetamide
CID 122262243

Frequently Asked Questions

What is the IUPAC name of N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 122263042) is N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is O=C(NCc1cc(-c2ccc(F)cc2)ncn1)C1CC2C=CC1C2.
What is the InChIKey of N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is NHRGFASMNQLYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O/c20-15-5-3-13(4-6-15)18-9-16(22-11-23-18)10-21-19(24)17-8-12-1-2-14(17)7-12/h1-6,9,11-12,14,17H,7-8,10H2,(H,21,24).
What are the key properties of N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 323.37 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 122263042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).