2-(ethoxymethyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

C17H25N5OS — CID 56887811

IUPAC2-(ethoxymethyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCCOCc1nc2c(c(NCCc3scnc3C)n1)CCNCC2
InChIInChI=1S/C17H25N5OS/c1-3-23-10-16-21-14-5-8-18-7-4-13(14)17(22-16)19-9-6-15-12(2)20-11-24-15/h11,18H,3-10H2,1-2H3,(H,19,21,22)
InChIKeySSYKPMFHFVHVES-UHFFFAOYSA-N
MW347.49 g/mol
LogP2.12
Rot. Bonds7

About 2-(ethoxymethyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

2-(ethoxymethyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 56887811) has the molecular formula C17H25N5OS and a molecular weight of 347.49 g/mol. Its IUPAC name is 2-(ethoxymethyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name2-(ethoxymethyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID56887811
Molecular FormulaC17H25N5OS
Molecular Weight347.49 g/mol
Exact Mass347.18
IUPAC Name2-(ethoxymethyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCCOCc1nc2c(c(NCCc3scnc3C)n1)CCNCC2
InChIInChI=1S/C17H25N5OS/c1-3-23-10-16-21-14-5-8-18-7-4-13(14)17(22-16)19-9-6-15-12(2)20-11-24-15/h11,18H,3-10H2,1-2H3,(H,19,21,22)
InChIKeySSYKPMFHFVHVES-UHFFFAOYSA-N
XLogP2.12
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.49
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(ethoxymethyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 2-(ethoxymethyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 56887811) is 2-(ethoxymethyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 2-(ethoxymethyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 2-(ethoxymethyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is CCOCc1nc2c(c(NCCc3scnc3C)n1)CCNCC2.
What is the InChIKey of 2-(ethoxymethyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is SSYKPMFHFVHVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5OS/c1-3-23-10-16-21-14-5-8-18-7-4-13(14)17(22-16)19-9-6-15-12(2)20-11-24-15/h11,18H,3-10H2,1-2H3,(H,19,21,22).
What are the key properties of 2-(ethoxymethyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
2-(ethoxymethyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 347.49 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxymethyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 56887811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).