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

C15H23N7 — CID 97405573

IUPACN-methyl-N-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]propan-2-amine
SMILESCC(C)N(C)Cc1nnc2n1CCCN(c1ncccn1)C2
InChIInChI=1S/C15H23N7/c1-12(2)20(3)10-13-18-19-14-11-21(8-5-9-22(13)14)15-16-6-4-7-17-15/h4,6-7,12H,5,8-11H2,1-3H3
InChIKeyXVJZGIKJGVDSOA-UHFFFAOYSA-N
MW301.40 g/mol
LogP1.32
Rot. Bonds4

About N-methyl-N-[(8-pyrimidin-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-pyrimidin-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 97405573) has the molecular formula C15H23N7 and a molecular weight of 301.40 g/mol. Its IUPAC name is N-methyl-N-[(8-pyrimidin-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-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]propan-2-amine
PubChem CID97405573
Molecular FormulaC15H23N7
Molecular Weight301.40 g/mol
Exact Mass301.20
IUPAC NameN-methyl-N-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]propan-2-amine
SMILESCC(C)N(C)Cc1nnc2n1CCCN(c1ncccn1)C2
InChIInChI=1S/C15H23N7/c1-12(2)20(3)10-13-18-19-14-11-21(8-5-9-22(13)14)15-16-6-4-7-17-15/h4,6-7,12H,5,8-11H2,1-3H3
InChIKeyXVJZGIKJGVDSOA-UHFFFAOYSA-N
XLogP1.32
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.40
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(8-pyrimidin-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-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]propan-2-amine (CID 97405573) is N-methyl-N-[(8-pyrimidin-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-pyrimidin-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-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]propan-2-amine is CC(C)N(C)Cc1nnc2n1CCCN(c1ncccn1)C2.
What is the InChIKey of N-methyl-N-[(8-pyrimidin-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 XVJZGIKJGVDSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N7/c1-12(2)20(3)10-13-18-19-14-11-21(8-5-9-22(13)14)15-16-6-4-7-17-15/h4,6-7,12H,5,8-11H2,1-3H3.
What are the key properties of N-methyl-N-[(8-pyrimidin-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-pyrimidin-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 301.40 g/mol, XLogP of 1.32, 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-pyrimidin-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 97405573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).