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

C16H25N7O — CID 56896361

IUPAC2-(ethoxymethyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCCOCc1nc2c(c(NC(C)c3n[nH]c(C)n3)n1)CCNCC2
InChIInChI=1S/C16H25N7O/c1-4-24-9-14-20-13-6-8-17-7-5-12(13)16(21-14)18-10(2)15-19-11(3)22-23-15/h10,17H,4-9H2,1-3H3,(H,18,20,21)(H,19,22,23)
InChIKeyYBPYBYBRFPTCGD-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.30
Rot. Bonds6

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

2-(ethoxymethyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 56896361) has the molecular formula C16H25N7O and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-(ethoxymethyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name2-(ethoxymethyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID56896361
Molecular FormulaC16H25N7O
Molecular Weight331.42 g/mol
Exact Mass331.21
IUPAC Name2-(ethoxymethyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCCOCc1nc2c(c(NC(C)c3n[nH]c(C)n3)n1)CCNCC2
InChIInChI=1S/C16H25N7O/c1-4-24-9-14-20-13-6-8-17-7-5-12(13)16(21-14)18-10(2)15-19-11(3)22-23-15/h10,17H,4-9H2,1-3H3,(H,18,20,21)(H,19,22,23)
InChIKeyYBPYBYBRFPTCGD-UHFFFAOYSA-N
XLogP1.30
TPSA100.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-(ethoxymethyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 2-(ethoxymethyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 56896361) is 2-(ethoxymethyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 2-(ethoxymethyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 2-(ethoxymethyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is CCOCc1nc2c(c(NC(C)c3n[nH]c(C)n3)n1)CCNCC2.
What is the InChIKey of 2-(ethoxymethyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is YBPYBYBRFPTCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N7O/c1-4-24-9-14-20-13-6-8-17-7-5-12(13)16(21-14)18-10(2)15-19-11(3)22-23-15/h10,17H,4-9H2,1-3H3,(H,18,20,21)(H,19,22,23).
What are the key properties of 2-(ethoxymethyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
2-(ethoxymethyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 331.42 g/mol, XLogP of 1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxymethyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 56896361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).