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

C17H27N7O — CID 95896557

IUPAC2-(ethoxymethyl)-N-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCCOCc1nc2c(c(N[C@@H](C)c3ncnn3CC)n1)CCNCC2
InChIInChI=1S/C17H27N7O/c1-4-24-17(19-11-20-24)12(3)21-16-13-6-8-18-9-7-14(13)22-15(23-16)10-25-5-2/h11-12,18H,4-10H2,1-3H3,(H,21,22,23)/t12-/m0/s1
InChIKeyAJUSSYCHHVGWEN-LBPRGKRZSA-N
MW345.45 g/mol
LogP1.49
Rot. Bonds7

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

2-(ethoxymethyl)-N-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 95896557) has the molecular formula C17H27N7O and a molecular weight of 345.45 g/mol. Its IUPAC name is 2-(ethoxymethyl)-N-[(1S)-1-(2-ethyl-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-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID95896557
Molecular FormulaC17H27N7O
Molecular Weight345.45 g/mol
Exact Mass345.23
IUPAC Name2-(ethoxymethyl)-N-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCCOCc1nc2c(c(N[C@@H](C)c3ncnn3CC)n1)CCNCC2
InChIInChI=1S/C17H27N7O/c1-4-24-17(19-11-20-24)12(3)21-16-13-6-8-18-9-7-14(13)22-15(23-16)10-25-5-2/h11-12,18H,4-10H2,1-3H3,(H,21,22,23)/t12-/m0/s1
InChIKeyAJUSSYCHHVGWEN-LBPRGKRZSA-N
XLogP1.49
TPSA89.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-(ethoxymethyl)-N-[(1S)-1-(2-ethyl-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-[(1S)-1-(2-ethyl-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-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 95896557) is 2-(ethoxymethyl)-N-[(1S)-1-(2-ethyl-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-[(1S)-1-(2-ethyl-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-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is CCOCc1nc2c(c(N[C@@H](C)c3ncnn3CC)n1)CCNCC2.
What is the InChIKey of 2-(ethoxymethyl)-N-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is AJUSSYCHHVGWEN-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H27N7O/c1-4-24-17(19-11-20-24)12(3)21-16-13-6-8-18-9-7-14(13)22-15(23-16)10-25-5-2/h11-12,18H,4-10H2,1-3H3,(H,21,22,23)/t12-/m0/s1.
What are the key properties of 2-(ethoxymethyl)-N-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
2-(ethoxymethyl)-N-[(1S)-1-(2-ethyl-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 345.45 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxymethyl)-N-[(1S)-1-(2-ethyl-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 95896557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).