4-cyclopropyl-7-pyridin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

C16H18N4 — CID 97404772

IUPAC4-cyclopropyl-7-pyridin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESc1ccc(N2CCc3ncnc(C4CC4)c3CC2)nc1
InChIInChI=1S/C16H18N4/c1-2-8-17-15(3-1)20-9-6-13-14(7-10-20)18-11-19-16(13)12-4-5-12/h1-3,8,11-12H,4-7,9-10H2
InChIKeyDXSSHMKWTIVKDG-UHFFFAOYSA-N
MW266.35 g/mol
LogP2.35
Rot. Bonds2

About 4-cyclopropyl-7-pyridin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

4-cyclopropyl-7-pyridin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (PubChem CID 97404772) has the molecular formula C16H18N4 and a molecular weight of 266.35 g/mol. Its IUPAC name is 4-cyclopropyl-7-pyridin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.

Molecular Properties

Compound Name4-cyclopropyl-7-pyridin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
PubChem CID97404772
Molecular FormulaC16H18N4
Molecular Weight266.35 g/mol
Exact Mass266.15
IUPAC Name4-cyclopropyl-7-pyridin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESc1ccc(N2CCc3ncnc(C4CC4)c3CC2)nc1
InChIInChI=1S/C16H18N4/c1-2-8-17-15(3-1)20-9-6-13-14(7-10-20)18-11-19-16(13)12-4-5-12/h1-3,8,11-12H,4-7,9-10H2
InChIKeyDXSSHMKWTIVKDG-UHFFFAOYSA-N
XLogP2.35
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-6-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 86609051
[4-[(3R)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyridin-2-ylmethanone
CID 97381333
2-(4-methylidenepiperidin-1-yl)pyridine
CID 23544056
4-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 121229610
O-(1-pyridin-2-ylpiperidin-4-yl)hydroxylamine
CID 129267399
1-fluoro-4-pyridin-2-ylpiperazine
CID 143401045
2-cyclopropyl-5-(4-pyridin-2-ylpiperazin-1-yl)-1,3,4-thiadiazole
CID 133366189
1-pyridin-2-ylpiperazin-4-ium
CID 3992659
1-chloro-4-pyridin-2-ylpiperazine
CID 130280526
4-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]-5,6,7,8-tetrahydroquinazoline
CID 155976485
(1-pyridin-2-ylpiperidin-4-yl)methanamine;dihydrochloride
CID 140971287
5-cyclopropyl-3-(1-pyridin-2-ylpiperidin-4-yl)-1,2,4-oxadiazole
CID 133475123

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-7-pyridin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The IUPAC name of 4-cyclopropyl-7-pyridin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (CID 97404772) is 4-cyclopropyl-7-pyridin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.
What is the SMILES notation for 4-cyclopropyl-7-pyridin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The canonical SMILES for 4-cyclopropyl-7-pyridin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is c1ccc(N2CCc3ncnc(C4CC4)c3CC2)nc1.
What is the InChIKey of 4-cyclopropyl-7-pyridin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The InChIKey is DXSSHMKWTIVKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4/c1-2-8-17-15(3-1)20-9-6-13-14(7-10-20)18-11-19-16(13)12-4-5-12/h1-3,8,11-12H,4-7,9-10H2.
What are the key properties of 4-cyclopropyl-7-pyridin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
4-cyclopropyl-7-pyridin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine has a molecular weight of 266.35 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-7-pyridin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is sourced from PubChem (CID 97404772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).