N,N,2-trimethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide

C17H26N8O — CID 56914269

IUPACN,N,2-trimethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide
SMILESCc1nc2c(c(NCCc3nncn3C)n1)CCN(C(=O)N(C)C)CC2
InChIInChI=1S/C17H26N8O/c1-12-20-14-7-10-25(17(26)23(2)3)9-6-13(14)16(21-12)18-8-5-15-22-19-11-24(15)4/h11H,5-10H2,1-4H3,(H,18,20,21)
InChIKeyQSSXCTYKMLATHP-UHFFFAOYSA-N
MW358.45 g/mol
LogP0.65
Rot. Bonds4

About N,N,2-trimethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide

N,N,2-trimethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide (PubChem CID 56914269) has the molecular formula C17H26N8O and a molecular weight of 358.45 g/mol. Its IUPAC name is N,N,2-trimethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide.

Molecular Properties

Compound NameN,N,2-trimethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide
PubChem CID56914269
Molecular FormulaC17H26N8O
Molecular Weight358.45 g/mol
Exact Mass358.22
IUPAC NameN,N,2-trimethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide
SMILESCc1nc2c(c(NCCc3nncn3C)n1)CCN(C(=O)N(C)C)CC2
InChIInChI=1S/C17H26N8O/c1-12-20-14-7-10-25(17(26)23(2)3)9-6-13(14)16(21-12)18-8-5-15-22-19-11-24(15)4/h11H,5-10H2,1-4H3,(H,18,20,21)
InChIKeyQSSXCTYKMLATHP-UHFFFAOYSA-N
XLogP0.65
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N,2-trimethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide?
The IUPAC name of N,N,2-trimethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide (CID 56914269) is N,N,2-trimethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide.
What is the SMILES notation for N,N,2-trimethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide?
The canonical SMILES for N,N,2-trimethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide is Cc1nc2c(c(NCCc3nncn3C)n1)CCN(C(=O)N(C)C)CC2.
What is the InChIKey of N,N,2-trimethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide?
The InChIKey is QSSXCTYKMLATHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N8O/c1-12-20-14-7-10-25(17(26)23(2)3)9-6-13(14)16(21-12)18-8-5-15-22-19-11-24(15)4/h11H,5-10H2,1-4H3,(H,18,20,21).
What are the key properties of N,N,2-trimethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide?
N,N,2-trimethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide has a molecular weight of 358.45 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,2-trimethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide is sourced from PubChem (CID 56914269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).