5-chloro-N-[(3,4-dichlorophenyl)methyl]-6-methyl-2-(1,2-oxazol-5-yl)thieno[2,3-d]pyrimidin-4-amine

C17H11Cl3N4OS — CID 18460507

IUPAC5-chloro-N-[(3,4-dichlorophenyl)methyl]-6-methyl-2-(1,2-oxazol-5-yl)thieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2nc(-c3ccno3)nc(NCc3ccc(Cl)c(Cl)c3)c2c1Cl
InChIInChI=1S/C17H11Cl3N4OS/c1-8-14(20)13-16(21-7-9-2-3-10(18)11(19)6-9)23-15(24-17(13)26-8)12-4-5-22-25-12/h2-6H,7H2,1H3,(H,21,23,24)
InChIKeyRNLJLBMLYLYSTL-UHFFFAOYSA-N
MW425.73 g/mol
LogP6.23
Rot. Bonds4

About 5-chloro-N-[(3,4-dichlorophenyl)methyl]-6-methyl-2-(1,2-oxazol-5-yl)thieno[2,3-d]pyrimidin-4-amine

5-chloro-N-[(3,4-dichlorophenyl)methyl]-6-methyl-2-(1,2-oxazol-5-yl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 18460507) has the molecular formula C17H11Cl3N4OS and a molecular weight of 425.73 g/mol. Its IUPAC name is 5-chloro-N-[(3,4-dichlorophenyl)methyl]-6-methyl-2-(1,2-oxazol-5-yl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-N-[(3,4-dichlorophenyl)methyl]-6-methyl-2-(1,2-oxazol-5-yl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID18460507
Molecular FormulaC17H11Cl3N4OS
Molecular Weight425.73 g/mol
Exact Mass423.97
IUPAC Name5-chloro-N-[(3,4-dichlorophenyl)methyl]-6-methyl-2-(1,2-oxazol-5-yl)thieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2nc(-c3ccno3)nc(NCc3ccc(Cl)c(Cl)c3)c2c1Cl
InChIInChI=1S/C17H11Cl3N4OS/c1-8-14(20)13-16(21-7-9-2-3-10(18)11(19)6-9)23-15(24-17(13)26-8)12-4-5-22-25-12/h2-6H,7H2,1H3,(H,21,23,24)
InChIKeyRNLJLBMLYLYSTL-UHFFFAOYSA-N
XLogP6.23
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.73
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-5-chloro-6-methyl-2-(1,2-oxazol-5-yl)thieno[2,3-d]pyrimidin-4-amine
CID 18460168
5-chloro-N-[(3,4-dichlorophenyl)methyl]-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 18460090
5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-2-pyrazin-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 18686938
4-chloro-5,6-dimethyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine;N-[(3,4-dichlorophenyl)methyl]-5,6-dimethyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 158776014
N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-(1,2-oxazol-5-yl)thieno[2,3-d]pyrimidin-4-amine
CID 18686849
N-benzyl-6-methyl-2-(1,2-oxazol-5-yl)thieno[2,3-d]pyrimidin-4-amine
CID 18460321
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-ethyl-2-(1,2-oxazol-5-yl)thieno[2,3-d]pyrimidin-4-amine
CID 18686793
N-[(3-nitrophenyl)methyl]-2-(1,2-oxazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 18686854
N-benzyl-6-ethyl-2-(1,2-oxazol-5-yl)thieno[2,3-d]pyrimidin-4-amine
CID 18460206
N-[(3,4-dichlorophenyl)methyl]-6-methyl-2-(1H-pyrazol-5-yl)thieno[2,3-d]pyrimidin-4-amine
CID 154490597
2-chloro-N-[(4-fluorophenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 18460355
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 18460235

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3,4-dichlorophenyl)methyl]-6-methyl-2-(1,2-oxazol-5-yl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-chloro-N-[(3,4-dichlorophenyl)methyl]-6-methyl-2-(1,2-oxazol-5-yl)thieno[2,3-d]pyrimidin-4-amine (CID 18460507) is 5-chloro-N-[(3,4-dichlorophenyl)methyl]-6-methyl-2-(1,2-oxazol-5-yl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-chloro-N-[(3,4-dichlorophenyl)methyl]-6-methyl-2-(1,2-oxazol-5-yl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-chloro-N-[(3,4-dichlorophenyl)methyl]-6-methyl-2-(1,2-oxazol-5-yl)thieno[2,3-d]pyrimidin-4-amine is Cc1sc2nc(-c3ccno3)nc(NCc3ccc(Cl)c(Cl)c3)c2c1Cl.
What is the InChIKey of 5-chloro-N-[(3,4-dichlorophenyl)methyl]-6-methyl-2-(1,2-oxazol-5-yl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is RNLJLBMLYLYSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl3N4OS/c1-8-14(20)13-16(21-7-9-2-3-10(18)11(19)6-9)23-15(24-17(13)26-8)12-4-5-22-25-12/h2-6H,7H2,1H3,(H,21,23,24).
What are the key properties of 5-chloro-N-[(3,4-dichlorophenyl)methyl]-6-methyl-2-(1,2-oxazol-5-yl)thieno[2,3-d]pyrimidin-4-amine?
5-chloro-N-[(3,4-dichlorophenyl)methyl]-6-methyl-2-(1,2-oxazol-5-yl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 425.73 g/mol, XLogP of 6.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3,4-dichlorophenyl)methyl]-6-methyl-2-(1,2-oxazol-5-yl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 18460507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).