7-(cyclopentylmethyl)-N,N-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid

C18H27F3N4O2 — CID 118745450

IUPAC7-(cyclopentylmethyl)-N,N-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid
SMILESCN(C)c1ncnc2c1CCN(CC1CCCC1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4.C2HF3O2/c1-19(2)16-14-7-9-20(11-13-5-3-4-6-13)10-8-15(14)17-12-18-16;3-2(4,5)1(6)7/h12-13H,3-11H2,1-2H3;(H,6,7)
InChIKeyYQWRDZOSWPSYES-UHFFFAOYSA-N
MW388.43 g/mol
LogP2.77
Rot. Bonds3

About 7-(cyclopentylmethyl)-N,N-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid

7-(cyclopentylmethyl)-N,N-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 118745450) has the molecular formula C18H27F3N4O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 7-(cyclopentylmethyl)-N,N-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-(cyclopentylmethyl)-N,N-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID118745450
Molecular FormulaC18H27F3N4O2
Molecular Weight388.43 g/mol
Exact Mass388.21
IUPAC Name7-(cyclopentylmethyl)-N,N-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid
SMILESCN(C)c1ncnc2c1CCN(CC1CCCC1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4.C2HF3O2/c1-19(2)16-14-7-9-20(11-13-5-3-4-6-13)10-8-15(14)17-12-18-16;3-2(4,5)1(6)7/h12-13H,3-11H2,1-2H3;(H,6,7)
InChIKeyYQWRDZOSWPSYES-UHFFFAOYSA-N
XLogP2.77
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-(cyclopentylmethyl)-N,N-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

4-[ethyl(methyl)amino]-N,N-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide
CID 97381474
[4-[Ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrrolidin-1-ylmethanone
CID 97381475
7-(cyclopentylmethyl)-N,N-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 97516377
N-cyclobutyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid
CID 118742541
7-(5-Ethylpyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 118742723
7-(5-Fluoropyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 118742727
4-(4-Methylpiperazin-1-yl)-7-(5-methylpyrimidin-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 118742728
2-(Dimethylamino)-1-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid
CID 118742817
2-(Dimethylamino)-1-(4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid
CID 118742825
4-[ethyl(methyl)amino]-N,N-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 118743557
1-[4-[Ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid
CID 118743572
4-methyl-6-propan-2-yl-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2,2,2-trifluoroacetic acid
CID 118744107

Frequently Asked Questions

What is the IUPAC name of 7-(cyclopentylmethyl)-N,N-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-(cyclopentylmethyl)-N,N-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid (CID 118745450) is 7-(cyclopentylmethyl)-N,N-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-(cyclopentylmethyl)-N,N-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-(cyclopentylmethyl)-N,N-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid is CN(C)c1ncnc2c1CCN(CC1CCCC1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 7-(cyclopentylmethyl)-N,N-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is YQWRDZOSWPSYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4.C2HF3O2/c1-19(2)16-14-7-9-20(11-13-5-3-4-6-13)10-8-15(14)17-12-18-16;3-2(4,5)1(6)7/h12-13H,3-11H2,1-2H3;(H,6,7).
What are the key properties of 7-(cyclopentylmethyl)-N,N-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid?
7-(cyclopentylmethyl)-N,N-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 388.43 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopentylmethyl)-N,N-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).