4,6-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrimidin-2-amine

C14H20N6 — CID 39791155

IUPAC4,6-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrimidin-2-amine
SMILESCc1cc(C)nc(NCc2nnc3n2CCCCC3)n1
InChIInChI=1S/C14H20N6/c1-10-8-11(2)17-14(16-10)15-9-13-19-18-12-6-4-3-5-7-20(12)13/h8H,3-7,9H2,1-2H3,(H,15,16,17)
InChIKeyKIAXTGWDRUXKNU-UHFFFAOYSA-N
MW272.36 g/mol
LogP2.02
Rot. Bonds3

About 4,6-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrimidin-2-amine

4,6-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrimidin-2-amine (PubChem CID 39791155) has the molecular formula C14H20N6 and a molecular weight of 272.36 g/mol. Its IUPAC name is 4,6-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4,6-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrimidin-2-amine
PubChem CID39791155
Molecular FormulaC14H20N6
Molecular Weight272.36 g/mol
Exact Mass272.17
IUPAC Name4,6-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrimidin-2-amine
SMILESCc1cc(C)nc(NCc2nnc3n2CCCCC3)n1
InChIInChI=1S/C14H20N6/c1-10-8-11(2)17-14(16-10)15-9-13-19-18-12-6-4-3-5-7-20(12)13/h8H,3-7,9H2,1-2H3,(H,15,16,17)
InChIKeyKIAXTGWDRUXKNU-UHFFFAOYSA-N
XLogP2.02
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.36
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrimidin-2-amine?
The IUPAC name of 4,6-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrimidin-2-amine (CID 39791155) is 4,6-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrimidin-2-amine.
What is the SMILES notation for 4,6-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrimidin-2-amine?
The canonical SMILES for 4,6-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrimidin-2-amine is Cc1cc(C)nc(NCc2nnc3n2CCCCC3)n1.
What is the InChIKey of 4,6-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrimidin-2-amine?
The InChIKey is KIAXTGWDRUXKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6/c1-10-8-11(2)17-14(16-10)15-9-13-19-18-12-6-4-3-5-7-20(12)13/h8H,3-7,9H2,1-2H3,(H,15,16,17).
What are the key properties of 4,6-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrimidin-2-amine?
4,6-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrimidin-2-amine has a molecular weight of 272.36 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrimidin-2-amine is sourced from PubChem (CID 39791155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).