2-(3-methylpyrazol-1-yl)-1-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone

C18H24N6O2 — CID 56887513

IUPAC2-(3-methylpyrazol-1-yl)-1-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone
SMILESCc1ccn(CC(=O)N2CCc3ncnc(N4CCOCC4)c3CC2)n1
InChIInChI=1S/C18H24N6O2/c1-14-2-7-24(21-14)12-17(25)22-5-3-15-16(4-6-22)19-13-20-18(15)23-8-10-26-11-9-23/h2,7,13H,3-6,8-12H2,1H3
InChIKeyVEVWWOPSOYWJAG-UHFFFAOYSA-N
MW356.43 g/mol
LogP0.45
Rot. Bonds3

About 2-(3-methylpyrazol-1-yl)-1-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone

2-(3-methylpyrazol-1-yl)-1-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone (PubChem CID 56887513) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 2-(3-methylpyrazol-1-yl)-1-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone.

Molecular Properties

Compound Name2-(3-methylpyrazol-1-yl)-1-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone
PubChem CID56887513
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Name2-(3-methylpyrazol-1-yl)-1-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone
SMILESCc1ccn(CC(=O)N2CCc3ncnc(N4CCOCC4)c3CC2)n1
InChIInChI=1S/C18H24N6O2/c1-14-2-7-24(21-14)12-17(25)22-5-3-15-16(4-6-22)19-13-20-18(15)23-8-10-26-11-9-23/h2,7,13H,3-6,8-12H2,1H3
InChIKeyVEVWWOPSOYWJAG-UHFFFAOYSA-N
XLogP0.45
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpyrazol-1-yl)-1-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone?
The IUPAC name of 2-(3-methylpyrazol-1-yl)-1-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone (CID 56887513) is 2-(3-methylpyrazol-1-yl)-1-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone.
What is the SMILES notation for 2-(3-methylpyrazol-1-yl)-1-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone?
The canonical SMILES for 2-(3-methylpyrazol-1-yl)-1-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone is Cc1ccn(CC(=O)N2CCc3ncnc(N4CCOCC4)c3CC2)n1.
What is the InChIKey of 2-(3-methylpyrazol-1-yl)-1-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone?
The InChIKey is VEVWWOPSOYWJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2/c1-14-2-7-24(21-14)12-17(25)22-5-3-15-16(4-6-22)19-13-20-18(15)23-8-10-26-11-9-23/h2,7,13H,3-6,8-12H2,1H3.
What are the key properties of 2-(3-methylpyrazol-1-yl)-1-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone?
2-(3-methylpyrazol-1-yl)-1-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone has a molecular weight of 356.43 g/mol, XLogP of 0.45, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpyrazol-1-yl)-1-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone is sourced from PubChem (CID 56887513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).