7-(5-ethylpyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

C19H27N7 — CID 97462146

IUPAC7-(5-ethylpyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCCc1cnc(N2CCc3ncnc(N4CCN(C)CC4)c3CC2)nc1
InChIInChI=1S/C19H27N7/c1-3-15-12-20-19(21-13-15)26-6-4-16-17(5-7-26)22-14-23-18(16)25-10-8-24(2)9-11-25/h12-14H,3-11H2,1-2H3
InChIKeyHLAKONYISIEEHK-UHFFFAOYSA-N
MW353.47 g/mol
LogP1.19
Rot. Bonds3

About 7-(5-ethylpyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

7-(5-ethylpyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (PubChem CID 97462146) has the molecular formula C19H27N7 and a molecular weight of 353.47 g/mol. Its IUPAC name is 7-(5-ethylpyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.

Molecular Properties

Compound Name7-(5-ethylpyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
PubChem CID97462146
Molecular FormulaC19H27N7
Molecular Weight353.47 g/mol
Exact Mass353.23
IUPAC Name7-(5-ethylpyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCCc1cnc(N2CCc3ncnc(N4CCN(C)CC4)c3CC2)nc1
InChIInChI=1S/C19H27N7/c1-3-15-12-20-19(21-13-15)26-6-4-16-17(5-7-26)22-14-23-18(16)25-10-8-24(2)9-11-25/h12-14H,3-11H2,1-2H3
InChIKeyHLAKONYISIEEHK-UHFFFAOYSA-N
XLogP1.19
TPSA61.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(5-ethylpyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The IUPAC name of 7-(5-ethylpyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (CID 97462146) is 7-(5-ethylpyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.
What is the SMILES notation for 7-(5-ethylpyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The canonical SMILES for 7-(5-ethylpyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is CCc1cnc(N2CCc3ncnc(N4CCN(C)CC4)c3CC2)nc1.
What is the InChIKey of 7-(5-ethylpyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The InChIKey is HLAKONYISIEEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7/c1-3-15-12-20-19(21-13-15)26-6-4-16-17(5-7-26)22-14-23-18(16)25-10-8-24(2)9-11-25/h12-14H,3-11H2,1-2H3.
What are the key properties of 7-(5-ethylpyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
7-(5-ethylpyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine has a molecular weight of 353.47 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-ethylpyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is sourced from PubChem (CID 97462146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).