1-[4-[(1-methylpiperidin-2-yl)methylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone

C17H27N5O — CID 70764881

IUPAC1-[4-[(1-methylpiperidin-2-yl)methylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone
SMILESCC(=O)N1CCc2ncnc(NCC3CCCCN3C)c2CC1
InChIInChI=1S/C17H27N5O/c1-13(23)22-9-6-15-16(7-10-22)19-12-20-17(15)18-11-14-5-3-4-8-21(14)2/h12,14H,3-11H2,1-2H3,(H,18,19,20)
InChIKeyPSPQHYIIBWJTNR-UHFFFAOYSA-N
MW317.44 g/mol
LogP1.32
Rot. Bonds3

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

1-[4-[(1-methylpiperidin-2-yl)methylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone (PubChem CID 70764881) has the molecular formula C17H27N5O and a molecular weight of 317.44 g/mol. Its IUPAC name is 1-[4-[(1-methylpiperidin-2-yl)methylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(1-methylpiperidin-2-yl)methylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone
PubChem CID70764881
Molecular FormulaC17H27N5O
Molecular Weight317.44 g/mol
Exact Mass317.22
IUPAC Name1-[4-[(1-methylpiperidin-2-yl)methylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone
SMILESCC(=O)N1CCc2ncnc(NCC3CCCCN3C)c2CC1
InChIInChI=1S/C17H27N5O/c1-13(23)22-9-6-15-16(7-10-22)19-12-20-17(15)18-11-14-5-3-4-8-21(14)2/h12,14H,3-11H2,1-2H3,(H,18,19,20)
InChIKeyPSPQHYIIBWJTNR-UHFFFAOYSA-N
XLogP1.32
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1-methylpiperidin-2-yl)methylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone?
The IUPAC name of 1-[4-[(1-methylpiperidin-2-yl)methylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone (CID 70764881) is 1-[4-[(1-methylpiperidin-2-yl)methylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone.
What is the SMILES notation for 1-[4-[(1-methylpiperidin-2-yl)methylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone?
The canonical SMILES for 1-[4-[(1-methylpiperidin-2-yl)methylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone is CC(=O)N1CCc2ncnc(NCC3CCCCN3C)c2CC1.
What is the InChIKey of 1-[4-[(1-methylpiperidin-2-yl)methylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone?
The InChIKey is PSPQHYIIBWJTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O/c1-13(23)22-9-6-15-16(7-10-22)19-12-20-17(15)18-11-14-5-3-4-8-21(14)2/h12,14H,3-11H2,1-2H3,(H,18,19,20).
What are the key properties of 1-[4-[(1-methylpiperidin-2-yl)methylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone?
1-[4-[(1-methylpiperidin-2-yl)methylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone has a molecular weight of 317.44 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1-methylpiperidin-2-yl)methylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone is sourced from PubChem (CID 70764881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).