[2-amino-4-(2-methoxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone

C15H20N6O2S — CID 56915820

IUPAC[2-amino-4-(2-methoxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone
SMILESCOCCNc1nc(N)nc2c1CCN(C(=O)c1cscn1)CC2
InChIInChI=1S/C15H20N6O2S/c1-23-7-4-17-13-10-2-5-21(14(22)12-8-24-9-18-12)6-3-11(10)19-15(16)20-13/h8-9H,2-7H2,1H3,(H3,16,17,19,20)
InChIKeyVDLCZYDENSYBRL-UHFFFAOYSA-N
MW348.43 g/mol
LogP0.81
Rot. Bonds5

About [2-amino-4-(2-methoxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone

[2-amino-4-(2-methoxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 56915820) has the molecular formula C15H20N6O2S and a molecular weight of 348.43 g/mol. Its IUPAC name is [2-amino-4-(2-methoxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[2-amino-4-(2-methoxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID56915820
Molecular FormulaC15H20N6O2S
Molecular Weight348.43 g/mol
Exact Mass348.14
IUPAC Name[2-amino-4-(2-methoxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone
SMILESCOCCNc1nc(N)nc2c1CCN(C(=O)c1cscn1)CC2
InChIInChI=1S/C15H20N6O2S/c1-23-7-4-17-13-10-2-5-21(14(22)12-8-24-9-18-12)6-3-11(10)19-15(16)20-13/h8-9H,2-7H2,1H3,(H3,16,17,19,20)
InChIKeyVDLCZYDENSYBRL-UHFFFAOYSA-N
XLogP0.81
TPSA106.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 [2-amino-4-(2-methoxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone?
The IUPAC name of [2-amino-4-(2-methoxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone (CID 56915820) is [2-amino-4-(2-methoxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [2-amino-4-(2-methoxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for [2-amino-4-(2-methoxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone is COCCNc1nc(N)nc2c1CCN(C(=O)c1cscn1)CC2.
What is the InChIKey of [2-amino-4-(2-methoxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone?
The InChIKey is VDLCZYDENSYBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O2S/c1-23-7-4-17-13-10-2-5-21(14(22)12-8-24-9-18-12)6-3-11(10)19-15(16)20-13/h8-9H,2-7H2,1H3,(H3,16,17,19,20).
What are the key properties of [2-amino-4-(2-methoxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone?
[2-amino-4-(2-methoxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 348.43 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(2-methoxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 56915820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).