4-(4-fluorophenyl)-7-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

C20H19FN4 — CID 97381363

IUPAC4-(4-fluorophenyl)-7-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESFc1ccc(-c2ncnc3c2CCN(Cc2ccncc2)CC3)cc1
InChIInChI=1S/C20H19FN4/c21-17-3-1-16(2-4-17)20-18-7-11-25(12-8-19(18)23-14-24-20)13-15-5-9-22-10-6-15/h1-6,9-10,14H,7-8,11-13H2
InChIKeyUFEQNBJEXIOXMM-UHFFFAOYSA-N
MW334.40 g/mol
LogP3.28
Rot. Bonds3

About 4-(4-fluorophenyl)-7-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

4-(4-fluorophenyl)-7-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (PubChem CID 97381363) has the molecular formula C20H19FN4 and a molecular weight of 334.40 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-7-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.

Molecular Properties

Compound Name4-(4-fluorophenyl)-7-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
PubChem CID97381363
Molecular FormulaC20H19FN4
Molecular Weight334.40 g/mol
Exact Mass334.16
IUPAC Name4-(4-fluorophenyl)-7-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESFc1ccc(-c2ncnc3c2CCN(Cc2ccncc2)CC3)cc1
InChIInChI=1S/C20H19FN4/c21-17-3-1-16(2-4-17)20-18-7-11-25(12-8-19(18)23-14-24-20)13-15-5-9-22-10-6-15/h1-6,9-10,14H,7-8,11-13H2
InChIKeyUFEQNBJEXIOXMM-UHFFFAOYSA-N
XLogP3.28
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-fluorophenyl)-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)
CID 155840645
7-ethyl-4-(4-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 155835537
7-[(4-methoxyphenyl)methyl]-4-pyrimidin-5-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 97389091
7-benzyl-4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 58378136
4-(4-fluorophenyl)-7-[(5-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 155829708
7-[(2-methoxy-3-pyridinyl)methyl]-4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)
CID 171694900
(4-fluorophenyl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
CID 97462066
[4-(4-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155842521
1-(pyridin-4-ylmethyl)-4-[[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]methyl]piperazine
CID 132515507
7-[(4-fluorophenyl)methyl]-2-pyrazin-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136681438
4-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 83848903
1-(pyridin-4-ylmethyl)piperidin-4-one
CID 10997815

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-7-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The IUPAC name of 4-(4-fluorophenyl)-7-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (CID 97381363) is 4-(4-fluorophenyl)-7-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.
What is the SMILES notation for 4-(4-fluorophenyl)-7-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The canonical SMILES for 4-(4-fluorophenyl)-7-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is Fc1ccc(-c2ncnc3c2CCN(Cc2ccncc2)CC3)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-7-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The InChIKey is UFEQNBJEXIOXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4/c21-17-3-1-16(2-4-17)20-18-7-11-25(12-8-19(18)23-14-24-20)13-15-5-9-22-10-6-15/h1-6,9-10,14H,7-8,11-13H2.
What are the key properties of 4-(4-fluorophenyl)-7-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
4-(4-fluorophenyl)-7-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine has a molecular weight of 334.40 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-7-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is sourced from PubChem (CID 97381363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).