2-(azepan-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

C14H23N5 — CID 117101225

IUPAC2-(azepan-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESNc1nc(N2CCCCCC2)nc2c1CCNCC2
InChIInChI=1S/C14H23N5/c15-13-11-5-7-16-8-6-12(11)17-14(18-13)19-9-3-1-2-4-10-19/h16H,1-10H2,(H2,15,17,18)
InChIKeyLYXLYPQTNGXFLX-UHFFFAOYSA-N
MW261.37 g/mol
LogP1.13
Rot. Bonds1

About 2-(azepan-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

2-(azepan-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 117101225) has the molecular formula C14H23N5 and a molecular weight of 261.37 g/mol. Its IUPAC name is 2-(azepan-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name2-(azepan-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID117101225
Molecular FormulaC14H23N5
Molecular Weight261.37 g/mol
Exact Mass261.20
IUPAC Name2-(azepan-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESNc1nc(N2CCCCCC2)nc2c1CCNCC2
InChIInChI=1S/C14H23N5/c15-13-11-5-7-16-8-6-12(11)17-14(18-13)19-9-3-1-2-4-10-19/h16H,1-10H2,(H2,15,17,18)
InChIKeyLYXLYPQTNGXFLX-UHFFFAOYSA-N
XLogP1.13
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(azetidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 117101214
2-piperazin-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 12602894
2-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 117101029
2-piperazin-1-yl-4,6-di(piperidin-1-yl)-1,3,5-triazine
CID 655485
2-piperidin-1-yl-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 114737989
2-(azepan-1-yl)-4-propyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 114742589
2-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 105473150
2,4,6-tri(piperidin-1-yl)-1,3,5-triazine
CID 2827031
[2-(azepan-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]methanamine
CID 28908587
2-(azepan-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carbonitrile
CID 39358324
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

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 2-(azepan-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 117101225) is 2-(azepan-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 2-(azepan-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 2-(azepan-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is Nc1nc(N2CCCCCC2)nc2c1CCNCC2.
What is the InChIKey of 2-(azepan-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is LYXLYPQTNGXFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5/c15-13-11-5-7-16-8-6-12(11)17-14(18-13)19-9-3-1-2-4-10-19/h16H,1-10H2,(H2,15,17,18).
What are the key properties of 2-(azepan-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
2-(azepan-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 261.37 g/mol, XLogP of 1.13, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 117101225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).