6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-methyl-2-propylpyrimidin-4-amine

C16H27N5 — CID 80944630

IUPAC6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-methyl-2-propylpyrimidin-4-amine
SMILESCCCc1nc(NC)cc(N2CCCN3CCCC3C2)n1
InChIInChI=1S/C16H27N5/c1-3-6-14-18-15(17-2)11-16(19-14)21-10-5-9-20-8-4-7-13(20)12-21/h11,13H,3-10,12H2,1-2H3,(H,17,18,19)
InChIKeyXDNWQYOVPCINTA-UHFFFAOYSA-N
MW289.43 g/mol
LogP2.15
Rot. Bonds4

About 6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-methyl-2-propylpyrimidin-4-amine

6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-methyl-2-propylpyrimidin-4-amine (PubChem CID 80944630) has the molecular formula C16H27N5 and a molecular weight of 289.43 g/mol. Its IUPAC name is 6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-methyl-2-propylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-methyl-2-propylpyrimidin-4-amine
PubChem CID80944630
Molecular FormulaC16H27N5
Molecular Weight289.43 g/mol
Exact Mass289.23
IUPAC Name6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-methyl-2-propylpyrimidin-4-amine
SMILESCCCc1nc(NC)cc(N2CCCN3CCCC3C2)n1
InChIInChI=1S/C16H27N5/c1-3-6-14-18-15(17-2)11-16(19-14)21-10-5-9-20-8-4-7-13(20)12-21/h11,13H,3-10,12H2,1-2H3,(H,17,18,19)
InChIKeyXDNWQYOVPCINTA-UHFFFAOYSA-N
XLogP2.15
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.43
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-methyl-2-propylpyrimidin-4-amine with MolForge

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Related Compounds

6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-methyl-2-propylpyrimidin-4-amine
CID 80950038
6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-methyl-2-methylsulfanylpyrimidin-4-amine
CID 80854581
2-ethyl-N-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-4-amine
CID 80933251
1-[6-(ethylamino)-2-propylpyrimidin-4-yl]piperidin-3-ol
CID 80955342
6-(3,3-dimethylpiperidin-1-yl)-N-methyl-2-propylpyrimidin-4-amine
CID 80950675
6-[4-[(dimethylamino)methyl]piperidin-1-yl]-N-methyl-2-propylpyrimidin-4-amine
CID 80941631
[1-[2-ethyl-6-(methylamino)pyrimidin-4-yl]piperidin-3-yl]methanol
CID 80933961
1-(6-hydrazinyl-2-propylpyrimidin-4-yl)-N,N-dimethylpiperidin-3-amine
CID 80946979
N-methyl-6-(4-methylsulfonylpiperazin-1-yl)-2-propylpyrimidin-4-amine
CID 80944351
N-ethyl-6-(4-ethylazepan-1-yl)-2-propylpyrimidin-4-amine
CID 80944664
2-ethyl-N-methyl-6-piperidin-1-ylpyrimidin-4-amine
CID 80934171
8-[6-(methylamino)-2-propylpyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol
CID 80950597

Frequently Asked Questions

What is the IUPAC name of 6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-methyl-2-propylpyrimidin-4-amine?
The IUPAC name of 6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-methyl-2-propylpyrimidin-4-amine (CID 80944630) is 6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-methyl-2-propylpyrimidin-4-amine.
What is the SMILES notation for 6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-methyl-2-propylpyrimidin-4-amine?
The canonical SMILES for 6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-methyl-2-propylpyrimidin-4-amine is CCCc1nc(NC)cc(N2CCCN3CCCC3C2)n1.
What is the InChIKey of 6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-methyl-2-propylpyrimidin-4-amine?
The InChIKey is XDNWQYOVPCINTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5/c1-3-6-14-18-15(17-2)11-16(19-14)21-10-5-9-20-8-4-7-13(20)12-21/h11,13H,3-10,12H2,1-2H3,(H,17,18,19).
What are the key properties of 6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-methyl-2-propylpyrimidin-4-amine?
6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-methyl-2-propylpyrimidin-4-amine has a molecular weight of 289.43 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-methyl-2-propylpyrimidin-4-amine is sourced from PubChem (CID 80944630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).