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1-[[1-(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one

C18H28N6O — CID 56913427

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[[1-(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one
SMILESNc1nc2c(c(N3CCC(CN4CCCC4=O)CC3)n1)CCNCC2
InChIInChI=1S/C18H28N6O/c19-18-21-15-4-8-20-7-3-14(15)17(22-18)23-10-5-13(6-11-23)12-24-9-1-2-16(24)25/h13,20H,1-12H2,(H2,19,21,22)
InChIKeyFYBSNXYGVFHEOE-UHFFFAOYSA-N
MW344.46 g/mol
LogP0.59
Rot. Bonds3

About 1-[[1-(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one

1-[[1-(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one (PubChem CID 56913427) has the molecular formula C18H28N6O and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-[[1-(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[1-(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one
PubChem CID56913427
Molecular FormulaC18H28N6O
Molecular Weight344.46 g/mol
Exact Mass344.23
IUPAC Name1-[[1-(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one
SMILESNc1nc2c(c(N3CCC(CN4CCCC4=O)CC3)n1)CCNCC2
InChIInChI=1S/C18H28N6O/c19-18-21-15-4-8-20-7-3-14(15)17(22-18)23-10-5-13(6-11-23)12-24-9-1-2-16(24)25/h13,20H,1-12H2,(H2,19,21,22)
InChIKeyFYBSNXYGVFHEOE-UHFFFAOYSA-N
XLogP0.59
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[[1-(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[1-(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one (CID 56913427) is 1-[[1-(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[1-(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[1-(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one is Nc1nc2c(c(N3CCC(CN4CCCC4=O)CC3)n1)CCNCC2.
What is the InChIKey of 1-[[1-(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one?
The InChIKey is FYBSNXYGVFHEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O/c19-18-21-15-4-8-20-7-3-14(15)17(22-18)23-10-5-13(6-11-23)12-24-9-1-2-16(24)25/h13,20H,1-12H2,(H2,19,21,22).
What are the key properties of 1-[[1-(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one?
1-[[1-(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one has a molecular weight of 344.46 g/mol, XLogP of 0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 56913427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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