2-(azepan-1-yl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

C13H20N4 — CID 114740020

IUPAC2-(azepan-1-yl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESCc1nc(N2CCCCCC2)nc2c1CNC2
InChIInChI=1S/C13H20N4/c1-10-11-8-14-9-12(11)16-13(15-10)17-6-4-2-3-5-7-17/h14H,2-9H2,1H3
InChIKeySACXYZACLSEALJ-UHFFFAOYSA-N
MW232.33 g/mol
LogP1.77
Rot. Bonds1

About 2-(azepan-1-yl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

2-(azepan-1-yl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (PubChem CID 114740020) has the molecular formula C13H20N4 and a molecular weight of 232.33 g/mol. Its IUPAC name is 2-(azepan-1-yl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-(azepan-1-yl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
PubChem CID114740020
Molecular FormulaC13H20N4
Molecular Weight232.33 g/mol
Exact Mass232.17
IUPAC Name2-(azepan-1-yl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESCc1nc(N2CCCCCC2)nc2c1CNC2
InChIInChI=1S/C13H20N4/c1-10-11-8-14-9-12(11)16-13(15-10)17-6-4-2-3-5-7-17/h14H,2-9H2,1H3
InChIKeySACXYZACLSEALJ-UHFFFAOYSA-N
XLogP1.77
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(azepan-1-yl)-4-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 117100646
4-chloro-2-pyrrolidin-1-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 117100644
2-(azepan-1-yl)-4-propyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 114742589
4-(azetidin-1-yl)-2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;ethane
CID 177061372
4-methyl-2-piperidin-1-yl-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
CID 81423772
2,4,6-tri(piperidin-1-yl)-1,3,5-triazine
CID 2827031
2-(4-methylpiperazin-1-yl)-4-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114741242
2-(azetidin-1-yl)-4-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 117100826
4-(4-methylphenyl)-2-pyrrolidin-1-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 46201971
2-(4-methylpiperazin-1-yl)-4-propyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114741010
2-piperidin-1-yl-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 114737989
5,6-dimethyl-3-piperidin-1-yl-1,2,4-triazine
CID 130168376

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The IUPAC name of 2-(azepan-1-yl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (CID 114740020) is 2-(azepan-1-yl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.
What is the SMILES notation for 2-(azepan-1-yl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The canonical SMILES for 2-(azepan-1-yl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is Cc1nc(N2CCCCCC2)nc2c1CNC2.
What is the InChIKey of 2-(azepan-1-yl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The InChIKey is SACXYZACLSEALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4/c1-10-11-8-14-9-12(11)16-13(15-10)17-6-4-2-3-5-7-17/h14H,2-9H2,1H3.
What are the key properties of 2-(azepan-1-yl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
2-(azepan-1-yl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine has a molecular weight of 232.33 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is sourced from PubChem (CID 114740020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).