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

C19H29N3O3 — CID 137167034

IUPAC7-(2-cyclohexylacetyl)-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCOCCc1nc2c(c(=O)[nH]1)CCN(C(=O)CC1CCCCC1)CC2
InChIInChI=1S/C19H29N3O3/c1-25-12-9-17-20-16-8-11-22(10-7-15(16)19(24)21-17)18(23)13-14-5-3-2-4-6-14/h14H,2-13H2,1H3,(H,20,21,24)
InChIKeyZKUVNABFVTVIDV-UHFFFAOYSA-N
MW347.46 g/mol
LogP1.86
Rot. Bonds5

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

7-(2-cyclohexylacetyl)-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 137167034) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is 7-(2-cyclohexylacetyl)-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-(2-cyclohexylacetyl)-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID137167034
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Name7-(2-cyclohexylacetyl)-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCOCCc1nc2c(c(=O)[nH]1)CCN(C(=O)CC1CCCCC1)CC2
InChIInChI=1S/C19H29N3O3/c1-25-12-9-17-20-16-8-11-22(10-7-15(16)19(24)21-17)18(23)13-14-5-3-2-4-6-14/h14H,2-13H2,1H3,(H,20,21,24)
InChIKeyZKUVNABFVTVIDV-UHFFFAOYSA-N
XLogP1.86
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(2-cyclohexylacetyl)-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 7-(2-cyclohexylacetyl)-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 137167034) is 7-(2-cyclohexylacetyl)-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 7-(2-cyclohexylacetyl)-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 7-(2-cyclohexylacetyl)-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is COCCc1nc2c(c(=O)[nH]1)CCN(C(=O)CC1CCCCC1)CC2.
What is the InChIKey of 7-(2-cyclohexylacetyl)-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is ZKUVNABFVTVIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-25-12-9-17-20-16-8-11-22(10-7-15(16)19(24)21-17)18(23)13-14-5-3-2-4-6-14/h14H,2-13H2,1H3,(H,20,21,24).
What are the key properties of 7-(2-cyclohexylacetyl)-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
7-(2-cyclohexylacetyl)-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 347.46 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-cyclohexylacetyl)-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 137167034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).