N',N'-dimethyl-N-(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine

C19H23N5S — CID 71576122

IUPACN',N'-dimethyl-N-(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine
SMILESCN(C)CCNc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C19H23N5S/c1-24(2)12-11-21-18-16-14-5-3-4-6-15(14)25-19(16)23-17(22-18)13-7-9-20-10-8-13/h7-10H,3-6,11-12H2,1-2H3,(H,21,22,23)
InChIKeyMVSBWAICGKGKKU-UHFFFAOYSA-N
MW353.50 g/mol
LogP3.61
Rot. Bonds5

About N',N'-dimethyl-N-(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine

N',N'-dimethyl-N-(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine (PubChem CID 71576122) has the molecular formula C19H23N5S and a molecular weight of 353.50 g/mol. Its IUPAC name is N',N'-dimethyl-N-(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine
PubChem CID71576122
Molecular FormulaC19H23N5S
Molecular Weight353.50 g/mol
Exact Mass353.17
IUPAC NameN',N'-dimethyl-N-(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine
SMILESCN(C)CCNc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C19H23N5S/c1-24(2)12-11-21-18-16-14-5-3-4-6-15(14)25-19(16)23-17(22-18)13-7-9-20-10-8-13/h7-10H,3-6,11-12H2,1-2H3,(H,21,22,23)
InChIKeyMVSBWAICGKGKKU-UHFFFAOYSA-N
XLogP3.61
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.50
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine?
The IUPAC name of N',N'-dimethyl-N-(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine (CID 71576122) is N',N'-dimethyl-N-(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine.
What is the SMILES notation for N',N'-dimethyl-N-(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine?
The canonical SMILES for N',N'-dimethyl-N-(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine is CN(C)CCNc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3.
What is the InChIKey of N',N'-dimethyl-N-(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine?
The InChIKey is MVSBWAICGKGKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5S/c1-24(2)12-11-21-18-16-14-5-3-4-6-15(14)25-19(16)23-17(22-18)13-7-9-20-10-8-13/h7-10H,3-6,11-12H2,1-2H3,(H,21,22,23).
What are the key properties of N',N'-dimethyl-N-(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine?
N',N'-dimethyl-N-(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine has a molecular weight of 353.50 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine is sourced from PubChem (CID 71576122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).