2-[(4-fluorophenyl)methyl]-4-methyl-7-[(3Z,6Z)-octa-3,6-dienyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

C24H30FN3 — CID 145481658

IUPAC2-[(4-fluorophenyl)methyl]-4-methyl-7-[(3Z,6Z)-octa-3,6-dienyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESC/C=C\C/C=C\CCN1CCc2nc(Cc3ccc(F)cc3)nc(C)c2CC1
InChIInChI=1S/C24H30FN3/c1-3-4-5-6-7-8-15-28-16-13-22-19(2)26-24(27-23(22)14-17-28)18-20-9-11-21(25)12-10-20/h3-4,6-7,9-12H,5,8,13-18H2,1-2H3/b4-3-,7-6-
InChIKeyAMFCONFVEQSZKZ-CWWKMNTPSA-N
MW379.52 g/mol
LogP4.83
Rot. Bonds7

About 2-[(4-fluorophenyl)methyl]-4-methyl-7-[(3Z,6Z)-octa-3,6-dienyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

2-[(4-fluorophenyl)methyl]-4-methyl-7-[(3Z,6Z)-octa-3,6-dienyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (PubChem CID 145481658) has the molecular formula C24H30FN3 and a molecular weight of 379.52 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-4-methyl-7-[(3Z,6Z)-octa-3,6-dienyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-4-methyl-7-[(3Z,6Z)-octa-3,6-dienyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
PubChem CID145481658
Molecular FormulaC24H30FN3
Molecular Weight379.52 g/mol
Exact Mass379.24
IUPAC Name2-[(4-fluorophenyl)methyl]-4-methyl-7-[(3Z,6Z)-octa-3,6-dienyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESC/C=C\C/C=C\CCN1CCc2nc(Cc3ccc(F)cc3)nc(C)c2CC1
InChIInChI=1S/C24H30FN3/c1-3-4-5-6-7-8-15-28-16-13-22-19(2)26-24(27-23(22)14-17-28)18-20-9-11-21(25)12-10-20/h3-4,6-7,9-12H,5,8,13-18H2,1-2H3/b4-3-,7-6-
InChIKeyAMFCONFVEQSZKZ-CWWKMNTPSA-N
XLogP4.83
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.52
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Diamino-5-phenyl-6-ethylpyrimidine, 2,4-
CID 93114
2,4-Pyrimidinediamine, 6-hexyl-5-phenyl-
CID 9881905
4-(4-Methylpiperidin-1-Yl)-6-[4-(Trifluoromethyl)phenyl]pyrimidin-2-Amine
CID 75815440
6-Methyl-5-phenyl-2,4-pyrimidinediamine
CID 72565
2-N-benzyl-4-N-butyl-6-methylpyrimidine-2,4-diamine
CID 659917
N2,N4-dibenzyl-6-methyl-pyrimidine-2,4-diamine
CID 697225
2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 25070582
N2-benzyl-N4-cyclohexyl-6-methylpyrimidine-2,4-diamine
CID 697226
N~2~-benzyl-N~4~-(3-fluorophenyl)-6-methyl-2,4-pyrimidinediamine
CID 697239
N-benzyl-4-methyl-6-piperidin-1-ylpyrimidin-2-amine
CID 950649
5-(Aminomethyl)-6-(4-methylphenyl)-2-phenylpyrimidin-4-amine
CID 10171676
4-(3-Piperidin-1-Ylpropyl)-6-[3-(Trifluoromethyl)phenyl]pyrimidine-2-Carbonitrile
CID 11516307

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-4-methyl-7-[(3Z,6Z)-octa-3,6-dienyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-4-methyl-7-[(3Z,6Z)-octa-3,6-dienyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (CID 145481658) is 2-[(4-fluorophenyl)methyl]-4-methyl-7-[(3Z,6Z)-octa-3,6-dienyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-4-methyl-7-[(3Z,6Z)-octa-3,6-dienyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-4-methyl-7-[(3Z,6Z)-octa-3,6-dienyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is C/C=C\C/C=C\CCN1CCc2nc(Cc3ccc(F)cc3)nc(C)c2CC1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-4-methyl-7-[(3Z,6Z)-octa-3,6-dienyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The InChIKey is AMFCONFVEQSZKZ-CWWKMNTPSA-N. The full InChI is InChI=1S/C24H30FN3/c1-3-4-5-6-7-8-15-28-16-13-22-19(2)26-24(27-23(22)14-17-28)18-20-9-11-21(25)12-10-20/h3-4,6-7,9-12H,5,8,13-18H2,1-2H3/b4-3-,7-6-.
What are the key properties of 2-[(4-fluorophenyl)methyl]-4-methyl-7-[(3Z,6Z)-octa-3,6-dienyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
2-[(4-fluorophenyl)methyl]-4-methyl-7-[(3Z,6Z)-octa-3,6-dienyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine has a molecular weight of 379.52 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-4-methyl-7-[(3Z,6Z)-octa-3,6-dienyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is sourced from PubChem (CID 145481658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).