N-methyl-N-[[8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]propan-2-amine

C16H25N7 — CID 97410168

IUPACN-methyl-N-[[8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]propan-2-amine
SMILESCc1cnc(N2CCCn3c(nnc3CN(C)C(C)C)C2)nc1
InChIInChI=1S/C16H25N7/c1-12(2)21(4)10-14-19-20-15-11-22(6-5-7-23(14)15)16-17-8-13(3)9-18-16/h8-9,12H,5-7,10-11H2,1-4H3
InChIKeyDFTDBHKHTKMCSV-UHFFFAOYSA-N
MW315.43 g/mol
LogP1.63
Rot. Bonds4

About N-methyl-N-[[8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]propan-2-amine

N-methyl-N-[[8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]propan-2-amine (PubChem CID 97410168) has the molecular formula C16H25N7 and a molecular weight of 315.43 g/mol. Its IUPAC name is N-methyl-N-[[8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-methyl-N-[[8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]propan-2-amine
PubChem CID97410168
Molecular FormulaC16H25N7
Molecular Weight315.43 g/mol
Exact Mass315.22
IUPAC NameN-methyl-N-[[8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]propan-2-amine
SMILESCc1cnc(N2CCCn3c(nnc3CN(C)C(C)C)C2)nc1
InChIInChI=1S/C16H25N7/c1-12(2)21(4)10-14-19-20-15-11-22(6-5-7-23(14)15)16-17-8-13(3)9-18-16/h8-9,12H,5-7,10-11H2,1-4H3
InChIKeyDFTDBHKHTKMCSV-UHFFFAOYSA-N
XLogP1.63
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.43
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-methyl-N-[[8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]propan-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]propan-2-amine?
The IUPAC name of N-methyl-N-[[8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]propan-2-amine (CID 97410168) is N-methyl-N-[[8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]propan-2-amine.
What is the SMILES notation for N-methyl-N-[[8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]propan-2-amine?
The canonical SMILES for N-methyl-N-[[8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]propan-2-amine is Cc1cnc(N2CCCn3c(nnc3CN(C)C(C)C)C2)nc1.
What is the InChIKey of N-methyl-N-[[8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]propan-2-amine?
The InChIKey is DFTDBHKHTKMCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N7/c1-12(2)21(4)10-14-19-20-15-11-22(6-5-7-23(14)15)16-17-8-13(3)9-18-16/h8-9,12H,5-7,10-11H2,1-4H3.
What are the key properties of N-methyl-N-[[8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]propan-2-amine?
N-methyl-N-[[8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]propan-2-amine has a molecular weight of 315.43 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]propan-2-amine is sourced from PubChem (CID 97410168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).