3-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-2-yl)-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine

C16H27N5 — CID 176528407

IUPAC3-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-2-yl)-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
SMILESC1CCC2=NCC(C3CCN4CCCNC4=N3)CN2CC1
InChIInChI=1S/C16H27N5/c1-2-5-15-18-11-13(12-21(15)8-3-1)14-6-10-20-9-4-7-17-16(20)19-14/h13-14H,1-12H2,(H,17,19)
InChIKeySGDRLTBCNAAHSB-UHFFFAOYSA-N
MW289.43 g/mol
LogP1.31
Rot. Bonds1

About 3-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-2-yl)-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine

3-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-2-yl)-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine (PubChem CID 176528407) has the molecular formula C16H27N5 and a molecular weight of 289.43 g/mol. Its IUPAC name is 3-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-2-yl)-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine.

Molecular Properties

Compound Name3-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-2-yl)-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
PubChem CID176528407
Molecular FormulaC16H27N5
Molecular Weight289.43 g/mol
Exact Mass289.23
IUPAC Name3-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-2-yl)-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
SMILESC1CCC2=NCC(C3CCN4CCCNC4=N3)CN2CC1
InChIInChI=1S/C16H27N5/c1-2-5-15-18-11-13(12-21(15)8-3-1)14-6-10-20-9-4-7-17-16(20)19-14/h13-14H,1-12H2,(H,17,19)
InChIKeySGDRLTBCNAAHSB-UHFFFAOYSA-N
XLogP1.31
TPSA43.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.43
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-2-yl)-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine with MolForge

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Related Compounds

3-methyl-3,4,6,7,8,9-hexahydro-2H-pyrido[1,2-a]pyrimidine
CID 22670666
bis(copper(1+));bis(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine);dichloride
CID 139181305
CID 123518853
CID 123518853
3,5,6,7,8,9-hexahydro-2H-imidazo[1,2-a]azepin-2-amine
CID 154977050
7-methyl-4-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,4-thiazepane
CID 130921378
(1R,2S,9R,10R)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane;N,N-dimethylcyclohexanamine;N,N-dimethylpyridin-4-amine;3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine;1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;pyridine;trans-(1S,2S)-1-N,1-N,2-N,2-N-tetramethylcyclohexane-1,2-diamine
CID 158113685
2-phenyl-3,5,6,7,8,9-hexahydro-2H-imidazo[1,2-a]azepine
CID 13320887
7-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-7-yl)-1-methyl-6,7-dihydro-5H-imidazo[1,2-a]pyrimidine
CID 138601256
1-[1-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)piperidin-4-yl]piperidin-2-one
CID 166265129
3,5,6,7,8,9,10,11-octahydroimidazo[1,2-a]azonin-2-one
CID 90226489
2-(2-ethenyl-4-methylpentyl)-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
CID 123159409
acetic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
CID 22623619

Frequently Asked Questions

What is the IUPAC name of 3-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-2-yl)-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine?
The IUPAC name of 3-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-2-yl)-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine (CID 176528407) is 3-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-2-yl)-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine.
What is the SMILES notation for 3-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-2-yl)-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine?
The canonical SMILES for 3-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-2-yl)-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine is C1CCC2=NCC(C3CCN4CCCNC4=N3)CN2CC1.
What is the InChIKey of 3-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-2-yl)-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine?
The InChIKey is SGDRLTBCNAAHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5/c1-2-5-15-18-11-13(12-21(15)8-3-1)14-6-10-20-9-4-7-17-16(20)19-14/h13-14H,1-12H2,(H,17,19).
What are the key properties of 3-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-2-yl)-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine?
3-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-2-yl)-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine has a molecular weight of 289.43 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-2-yl)-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine is sourced from PubChem (CID 176528407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).