N-[(3,4-dimethoxyphenyl)methyl]-6-ethyl-2-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-4-amine

C19H20N6O2S — CID 18459928

IUPACN-[(3,4-dimethoxyphenyl)methyl]-6-ethyl-2-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-4-amine
SMILESCCc1cc2c(NCc3ccc(OC)c(OC)c3)nc(-n3cncn3)nc2s1
InChIInChI=1S/C19H20N6O2S/c1-4-13-8-14-17(21-9-12-5-6-15(26-2)16(7-12)27-3)23-19(24-18(14)28-13)25-11-20-10-22-25/h5-8,10-11H,4,9H2,1-3H3,(H,21,23,24)
InChIKeyQGBGSPKTIPSAGN-UHFFFAOYSA-N
MW396.48 g/mol
LogP3.46
Rot. Bonds7

About N-[(3,4-dimethoxyphenyl)methyl]-6-ethyl-2-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-4-amine

N-[(3,4-dimethoxyphenyl)methyl]-6-ethyl-2-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 18459928) has the molecular formula C19H20N6O2S and a molecular weight of 396.48 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-6-ethyl-2-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-6-ethyl-2-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID18459928
Molecular FormulaC19H20N6O2S
Molecular Weight396.48 g/mol
Exact Mass396.14
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-6-ethyl-2-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-4-amine
SMILESCCc1cc2c(NCc3ccc(OC)c(OC)c3)nc(-n3cncn3)nc2s1
InChIInChI=1S/C19H20N6O2S/c1-4-13-8-14-17(21-9-12-5-6-15(26-2)16(7-12)27-3)23-19(24-18(14)28-13)25-11-20-10-22-25/h5-8,10-11H,4,9H2,1-3H3,(H,21,23,24)
InChIKeyQGBGSPKTIPSAGN-UHFFFAOYSA-N
XLogP3.46
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-6-ethylthieno[2,3-d]pyrimidin-4-amine
CID 18460510
2-chloro-6-ethyl-N-[(4-methoxyphenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 82066400
6-ethyl-N-[(4-fluorophenyl)methyl]-2-(2-methylimidazol-1-yl)thieno[2,3-d]pyrimidin-4-amine
CID 18460389
6-ethyl-4-N-[(4-methylphenyl)methyl]thieno[2,3-d]pyrimidine-2,4-diamine
CID 103324414
5-chloro-6-methyl-N-[(3-nitrophenyl)methyl]-2-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-4-amine
CID 18686816
6-ethyl-4-N-(furan-3-ylmethyl)thieno[2,3-d]pyrimidine-2,4-diamine
CID 103330480
6-N-[2-[[4,6-bis[(3,4-dimethoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethyl]-2-N,4-N-bis[(3,4-dimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine
CID 177395359
N-benzyl-2-(1,2,4-triazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 18686820
2-chloro-6-ethyl-N-[(3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 18460434
ethyl 1-[6-ethyl-4-[(4-fluorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
CID 23289765
4-chloro-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine;N-[(3,4-dimethoxyphenyl)methyl]-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 161065061
N-[(3,4-dimethoxyphenyl)methyl]-5-pyrazol-1-yl-8-thia-4,6-diazatetracyclo[7.5.0.02,7.010,14]tetradeca-1(9),2,4,6,13-pentaen-3-amine
CID 140523511

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-6-ethyl-2-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-6-ethyl-2-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-4-amine (CID 18459928) is N-[(3,4-dimethoxyphenyl)methyl]-6-ethyl-2-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-6-ethyl-2-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-6-ethyl-2-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-4-amine is CCc1cc2c(NCc3ccc(OC)c(OC)c3)nc(-n3cncn3)nc2s1.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-6-ethyl-2-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is QGBGSPKTIPSAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2S/c1-4-13-8-14-17(21-9-12-5-6-15(26-2)16(7-12)27-3)23-19(24-18(14)28-13)25-11-20-10-22-25/h5-8,10-11H,4,9H2,1-3H3,(H,21,23,24).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-6-ethyl-2-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-4-amine?
N-[(3,4-dimethoxyphenyl)methyl]-6-ethyl-2-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 396.48 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-6-ethyl-2-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 18459928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).