2-(2-methoxyethyl)-7-pentanoyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

C16H25N3O3 — CID 137167037

IUPAC2-(2-methoxyethyl)-7-pentanoyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCCCCC(=O)N1CCc2nc(CCOC)[nH]c(=O)c2CC1
InChIInChI=1S/C16H25N3O3/c1-3-4-5-15(20)19-9-6-12-13(7-10-19)17-14(8-11-22-2)18-16(12)21/h3-11H2,1-2H3,(H,17,18,21)
InChIKeyPOCQWWRWNFAJGV-UHFFFAOYSA-N
MW307.39 g/mol
LogP1.08
Rot. Bonds6

About 2-(2-methoxyethyl)-7-pentanoyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

2-(2-methoxyethyl)-7-pentanoyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 137167037) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-7-pentanoyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name2-(2-methoxyethyl)-7-pentanoyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID137167037
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name2-(2-methoxyethyl)-7-pentanoyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCCCCC(=O)N1CCc2nc(CCOC)[nH]c(=O)c2CC1
InChIInChI=1S/C16H25N3O3/c1-3-4-5-15(20)19-9-6-12-13(7-10-19)17-14(8-11-22-2)18-16(12)21/h3-11H2,1-2H3,(H,17,18,21)
InChIKeyPOCQWWRWNFAJGV-UHFFFAOYSA-N
XLogP1.08
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-7-pentanoyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 2-(2-methoxyethyl)-7-pentanoyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 137167037) is 2-(2-methoxyethyl)-7-pentanoyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 2-(2-methoxyethyl)-7-pentanoyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 2-(2-methoxyethyl)-7-pentanoyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is CCCCC(=O)N1CCc2nc(CCOC)[nH]c(=O)c2CC1.
What is the InChIKey of 2-(2-methoxyethyl)-7-pentanoyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is POCQWWRWNFAJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-3-4-5-15(20)19-9-6-12-13(7-10-19)17-14(8-11-22-2)18-16(12)21/h3-11H2,1-2H3,(H,17,18,21).
What are the key properties of 2-(2-methoxyethyl)-7-pentanoyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
2-(2-methoxyethyl)-7-pentanoyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 307.39 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-7-pentanoyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 137167037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).