5-[2-[4-(2-methoxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-oxoethyl]pyrrolidin-2-one

C17H25N5O3 — CID 56888253

IUPAC5-[2-[4-(2-methoxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-oxoethyl]pyrrolidin-2-one
SMILESCOCCNc1ncnc2c1CCN(C(=O)CC1CCC(=O)N1)CC2
InChIInChI=1S/C17H25N5O3/c1-25-9-6-18-17-13-4-7-22(8-5-14(13)19-11-20-17)16(24)10-12-2-3-15(23)21-12/h11-12H,2-10H2,1H3,(H,21,23)(H,18,19,20)
InChIKeyYQUAUHLJEVIJNM-UHFFFAOYSA-N
MW347.42 g/mol
LogP0.13
Rot. Bonds6

About 5-[2-[4-(2-methoxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-oxoethyl]pyrrolidin-2-one

5-[2-[4-(2-methoxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-oxoethyl]pyrrolidin-2-one (PubChem CID 56888253) has the molecular formula C17H25N5O3 and a molecular weight of 347.42 g/mol. Its IUPAC name is 5-[2-[4-(2-methoxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-oxoethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[2-[4-(2-methoxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-oxoethyl]pyrrolidin-2-one
PubChem CID56888253
Molecular FormulaC17H25N5O3
Molecular Weight347.42 g/mol
Exact Mass347.20
IUPAC Name5-[2-[4-(2-methoxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-oxoethyl]pyrrolidin-2-one
SMILESCOCCNc1ncnc2c1CCN(C(=O)CC1CCC(=O)N1)CC2
InChIInChI=1S/C17H25N5O3/c1-25-9-6-18-17-13-4-7-22(8-5-14(13)19-11-20-17)16(24)10-12-2-3-15(23)21-12/h11-12H,2-10H2,1H3,(H,21,23)(H,18,19,20)
InChIKeyYQUAUHLJEVIJNM-UHFFFAOYSA-N
XLogP0.13
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(2-methoxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-oxoethyl]pyrrolidin-2-one?
The IUPAC name of 5-[2-[4-(2-methoxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-oxoethyl]pyrrolidin-2-one (CID 56888253) is 5-[2-[4-(2-methoxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-oxoethyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[2-[4-(2-methoxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-oxoethyl]pyrrolidin-2-one?
The canonical SMILES for 5-[2-[4-(2-methoxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-oxoethyl]pyrrolidin-2-one is COCCNc1ncnc2c1CCN(C(=O)CC1CCC(=O)N1)CC2.
What is the InChIKey of 5-[2-[4-(2-methoxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-oxoethyl]pyrrolidin-2-one?
The InChIKey is YQUAUHLJEVIJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O3/c1-25-9-6-18-17-13-4-7-22(8-5-14(13)19-11-20-17)16(24)10-12-2-3-15(23)21-12/h11-12H,2-10H2,1H3,(H,21,23)(H,18,19,20).
What are the key properties of 5-[2-[4-(2-methoxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-oxoethyl]pyrrolidin-2-one?
5-[2-[4-(2-methoxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-oxoethyl]pyrrolidin-2-one has a molecular weight of 347.42 g/mol, XLogP of 0.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(2-methoxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-oxoethyl]pyrrolidin-2-one is sourced from PubChem (CID 56888253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).