5-[2-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)ethyl]-1H-pyrimidine-2,4-dione;dihydrochloride

C15H18Cl2N6O2S — CID 154886213

IUPAC5-[2-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)ethyl]-1H-pyrimidine-2,4-dione;dihydrochloride
SMILESCl.Cl.O=c1[nH]cc(CCNc2ncnc3sc4c(c23)CCNC4)c(=O)[nH]1
InChIInChI=1S/C15H16N6O2S.2ClH/c22-13-8(5-18-15(23)21-13)1-4-17-12-11-9-2-3-16-6-10(9)24-14(11)20-7-19-12;;/h5,7,16H,1-4,6H2,(H,17,19,20)(H2,18,21,22,23);2*1H
InChIKeyNCCSONRNFKFOAZ-UHFFFAOYSA-N
MW417.32 g/mol
LogP1.21
Rot. Bonds4

About 5-[2-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)ethyl]-1H-pyrimidine-2,4-dione;dihydrochloride

5-[2-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)ethyl]-1H-pyrimidine-2,4-dione;dihydrochloride (PubChem CID 154886213) has the molecular formula C15H18Cl2N6O2S and a molecular weight of 417.32 g/mol. Its IUPAC name is 5-[2-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)ethyl]-1H-pyrimidine-2,4-dione;dihydrochloride.

Molecular Properties

Compound Name5-[2-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)ethyl]-1H-pyrimidine-2,4-dione;dihydrochloride
PubChem CID154886213
Molecular FormulaC15H18Cl2N6O2S
Molecular Weight417.32 g/mol
Exact Mass416.06
IUPAC Name5-[2-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)ethyl]-1H-pyrimidine-2,4-dione;dihydrochloride
SMILESCl.Cl.O=c1[nH]cc(CCNc2ncnc3sc4c(c23)CCNC4)c(=O)[nH]1
InChIInChI=1S/C15H16N6O2S.2ClH/c22-13-8(5-18-15(23)21-13)1-4-17-12-11-9-2-3-16-6-10(9)24-14(11)20-7-19-12;;/h5,7,16H,1-4,6H2,(H,17,19,20)(H2,18,21,22,23);2*1H
InChIKeyNCCSONRNFKFOAZ-UHFFFAOYSA-N
XLogP1.21
TPSA115.56 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.32
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 5-[2-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)ethyl]-1H-pyrimidine-2,4-dione;dihydrochloride with MolForge

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Related Compounds

N-[2-(2-ethoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine;dihydrochloride
CID 154889438
N-(2-pyrrolidin-1-ylsulfonylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 50965622
N-pyridin-3-yl-N'-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)ethane-1,2-diamine
CID 50961788
N-(2-pyridin-3-yloxypropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 50975075
5-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)methyl]-1,3-dihydrobenzimidazol-2-one
CID 133453450
N-[2-(4-chlorophenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2125540
N-[2-[4-(methylamino)phenyl]ethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 143887499
N',N'-dimethyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)propane-1,3-diamine;hydrochloride
CID 52997951
N'-tert-butyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)ethane-1,2-diamine
CID 133289628
dimethyl-[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)ethyl]azanium
CID 4006009
(7R)-7-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 25352574
N',N'-dimethyl-N-[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]ethane-1,2-diamine
CID 9280709

Frequently Asked Questions

What is the IUPAC name of 5-[2-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)ethyl]-1H-pyrimidine-2,4-dione;dihydrochloride?
The IUPAC name of 5-[2-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)ethyl]-1H-pyrimidine-2,4-dione;dihydrochloride (CID 154886213) is 5-[2-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)ethyl]-1H-pyrimidine-2,4-dione;dihydrochloride.
What is the SMILES notation for 5-[2-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)ethyl]-1H-pyrimidine-2,4-dione;dihydrochloride?
The canonical SMILES for 5-[2-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)ethyl]-1H-pyrimidine-2,4-dione;dihydrochloride is Cl.Cl.O=c1[nH]cc(CCNc2ncnc3sc4c(c23)CCNC4)c(=O)[nH]1.
What is the InChIKey of 5-[2-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)ethyl]-1H-pyrimidine-2,4-dione;dihydrochloride?
The InChIKey is NCCSONRNFKFOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O2S.2ClH/c22-13-8(5-18-15(23)21-13)1-4-17-12-11-9-2-3-16-6-10(9)24-14(11)20-7-19-12;;/h5,7,16H,1-4,6H2,(H,17,19,20)(H2,18,21,22,23);2*1H.
What are the key properties of 5-[2-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)ethyl]-1H-pyrimidine-2,4-dione;dihydrochloride?
5-[2-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)ethyl]-1H-pyrimidine-2,4-dione;dihydrochloride has a molecular weight of 417.32 g/mol, XLogP of 1.21, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)ethyl]-1H-pyrimidine-2,4-dione;dihydrochloride is sourced from PubChem (CID 154886213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).