2-(5,6-dimethyl-1,4-dithian-2-yl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine

C16H25N3S2 — CID 103346619

IUPAC2-(5,6-dimethyl-1,4-dithian-2-yl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
SMILESCNc1nc(C2CSC(C)C(C)S2)nc2c1CCCCC2
InChIInChI=1S/C16H25N3S2/c1-10-11(2)21-14(9-20-10)16-18-13-8-6-4-5-7-12(13)15(17-3)19-16/h10-11,14H,4-9H2,1-3H3,(H,17,18,19)
InChIKeyMSXLNWNGHXKILG-UHFFFAOYSA-N
MW323.53 g/mol
LogP4.09
Rot. Bonds2

About 2-(5,6-dimethyl-1,4-dithian-2-yl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine

2-(5,6-dimethyl-1,4-dithian-2-yl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine (PubChem CID 103346619) has the molecular formula C16H25N3S2 and a molecular weight of 323.53 g/mol. Its IUPAC name is 2-(5,6-dimethyl-1,4-dithian-2-yl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(5,6-dimethyl-1,4-dithian-2-yl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
PubChem CID103346619
Molecular FormulaC16H25N3S2
Molecular Weight323.53 g/mol
Exact Mass323.15
IUPAC Name2-(5,6-dimethyl-1,4-dithian-2-yl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
SMILESCNc1nc(C2CSC(C)C(C)S2)nc2c1CCCCC2
InChIInChI=1S/C16H25N3S2/c1-10-11(2)21-14(9-20-10)16-18-13-8-6-4-5-7-12(13)15(17-3)19-16/h10-11,14H,4-9H2,1-3H3,(H,17,18,19)
InChIKeyMSXLNWNGHXKILG-UHFFFAOYSA-N
XLogP4.09
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.53
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(5,6-dimethyl-1,4-dithian-2-yl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine with MolForge

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Related Compounds

N-methyl-2-(thiolan-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 80638067
5-bromo-2-(5,6-dimethyl-1,4-dithian-2-yl)-N,6-dimethylpyrimidin-4-amine
CID 103346631
6-cyclopropyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-5-iodo-N-methylpyrimidin-4-amine
CID 103346677
2-(5,6-dimethyl-1,4-dithian-2-yl)-5-iodo-6-(methoxymethyl)-N-methylpyrimidin-4-amine
CID 103346666
2-(5,6-dimethyl-1,4-dithian-2-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one
CID 107384753
N-methyl-2-pyrimidin-2-yl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
CID 63351423
N,2-dimethyl-5,6,7,8-tetrahydroquinazolin-4-amine
CID 62190766
2-(5,6-dimethyl-1,4-dithian-2-yl)-N-ethyl-6-methyl-5-propan-2-ylpyrimidin-4-amine
CID 103346617
10-(5,6-dimethyl-1,4-dithian-2-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 103346566
2-(3-methyl-1,4-dithian-2-yl)-N-propyl-5,6,7,8-tetrahydroquinazolin-4-amine
CID 115388521
2-(1,4-dithian-2-yl)-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine
CID 106472091
2-(2,3-dihydro-1H-inden-1-yl)-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine
CID 65405029

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethyl-1,4-dithian-2-yl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The IUPAC name of 2-(5,6-dimethyl-1,4-dithian-2-yl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine (CID 103346619) is 2-(5,6-dimethyl-1,4-dithian-2-yl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine.
What is the SMILES notation for 2-(5,6-dimethyl-1,4-dithian-2-yl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The canonical SMILES for 2-(5,6-dimethyl-1,4-dithian-2-yl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine is CNc1nc(C2CSC(C)C(C)S2)nc2c1CCCCC2.
What is the InChIKey of 2-(5,6-dimethyl-1,4-dithian-2-yl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The InChIKey is MSXLNWNGHXKILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S2/c1-10-11(2)21-14(9-20-10)16-18-13-8-6-4-5-7-12(13)15(17-3)19-16/h10-11,14H,4-9H2,1-3H3,(H,17,18,19).
What are the key properties of 2-(5,6-dimethyl-1,4-dithian-2-yl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
2-(5,6-dimethyl-1,4-dithian-2-yl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine has a molecular weight of 323.53 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethyl-1,4-dithian-2-yl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine is sourced from PubChem (CID 103346619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).