ethyl formate;3-methanimidoyl-5-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyridine-2,5-diamine

C19H22N6O2S — CID 144771427

IUPACethyl formate;3-methanimidoyl-5-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyridine-2,5-diamine
SMILESCCOC=O.[H]/N=C/c1cc(Nc2ncnc3sc4c(c23)CCCC4)cnc1N
InChIInChI=1S/C16H16N6S.C3H6O2/c17-6-9-5-10(7-19-14(9)18)22-15-13-11-3-1-2-4-12(11)23-16(13)21-8-20-15;1-2-5-3-4/h5-8,17H,1-4H2,(H2,18,19)(H,20,21,22);3H,2H2,1H3/b17-6+;
InChIKeyFEUKVESZWSXATQ-ZDEOBDHWSA-N
MW398.49 g/mol
LogP3.47
Rot. Bonds5

About ethyl formate;3-methanimidoyl-5-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyridine-2,5-diamine

ethyl formate;3-methanimidoyl-5-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyridine-2,5-diamine (PubChem CID 144771427) has the molecular formula C19H22N6O2S and a molecular weight of 398.49 g/mol. Its IUPAC name is ethyl formate;3-methanimidoyl-5-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyridine-2,5-diamine.

Molecular Properties

Compound Nameethyl formate;3-methanimidoyl-5-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyridine-2,5-diamine
PubChem CID144771427
Molecular FormulaC19H22N6O2S
Molecular Weight398.49 g/mol
Exact Mass398.15
IUPAC Nameethyl formate;3-methanimidoyl-5-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyridine-2,5-diamine
SMILESCCOC=O.[H]/N=C/c1cc(Nc2ncnc3sc4c(c23)CCCC4)cnc1N
InChIInChI=1S/C16H16N6S.C3H6O2/c17-6-9-5-10(7-19-14(9)18)22-15-13-11-3-1-2-4-12(11)23-16(13)21-8-20-15;1-2-5-3-4/h5-8,17H,1-4H2,(H2,18,19)(H,20,21,22);3H,2H2,1H3/b17-6+;
InChIKeyFEUKVESZWSXATQ-ZDEOBDHWSA-N
XLogP3.47
TPSA126.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-methanimidoyl-5-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyridine-2,5-diamine
CID 144771347
ethyl formate;2-methanimidoyl-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine
CID 144847696
2-amino-4-methoxy-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;ethyl formate
CID 144966945
4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 144771456
2-ethoxy-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;N-methyl-N-propylformamide
CID 144847533
2-methanimidoyl-5-propoxy-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine
CID 144847528
2-methanimidoyl-5-methyl-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine
CID 144675936
2-(2-aminoethoxy)-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;N,N-dimethylformamide
CID 144847779
2-methanimidoyl-5-methoxy-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;N-methyl-N-methylsulfinylformamide
CID 144847597
N-(2-hydroxyethyl)-N-methylformamide;2-methanimidoyl-5-methoxy-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine
CID 144847660
2-methanimidoyl-5-methylsulfanyl-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;N-methyl-N-propan-2-ylformamide
CID 144847771
methyl N-[2-[5-amino-4-methanimidoyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenoxy]ethyl]carbamate
CID 144847682

Frequently Asked Questions

What is the IUPAC name of ethyl formate;3-methanimidoyl-5-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyridine-2,5-diamine?
The IUPAC name of ethyl formate;3-methanimidoyl-5-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyridine-2,5-diamine (CID 144771427) is ethyl formate;3-methanimidoyl-5-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyridine-2,5-diamine.
What is the SMILES notation for ethyl formate;3-methanimidoyl-5-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyridine-2,5-diamine?
The canonical SMILES for ethyl formate;3-methanimidoyl-5-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyridine-2,5-diamine is CCOC=O.[H]/N=C/c1cc(Nc2ncnc3sc4c(c23)CCCC4)cnc1N.
What is the InChIKey of ethyl formate;3-methanimidoyl-5-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyridine-2,5-diamine?
The InChIKey is FEUKVESZWSXATQ-ZDEOBDHWSA-N. The full InChI is InChI=1S/C16H16N6S.C3H6O2/c17-6-9-5-10(7-19-14(9)18)22-15-13-11-3-1-2-4-12(11)23-16(13)21-8-20-15;1-2-5-3-4/h5-8,17H,1-4H2,(H2,18,19)(H,20,21,22);3H,2H2,1H3/b17-6+;.
What are the key properties of ethyl formate;3-methanimidoyl-5-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyridine-2,5-diamine?
ethyl formate;3-methanimidoyl-5-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyridine-2,5-diamine has a molecular weight of 398.49 g/mol, XLogP of 3.47, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl formate;3-methanimidoyl-5-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyridine-2,5-diamine is sourced from PubChem (CID 144771427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).