N-[(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methyl]-2,2,2-trifluoro-N-methylethanamine

C12H13ClF3N3S — CID 60890986

IUPACN-[(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methyl]-2,2,2-trifluoro-N-methylethanamine
SMILESCc1sc2nc(CN(C)CC(F)(F)F)nc(Cl)c2c1C
InChIInChI=1S/C12H13ClF3N3S/c1-6-7(2)20-11-9(6)10(13)17-8(18-11)4-19(3)5-12(14,15)16/h4-5H2,1-3H3
InChIKeyQYQDYJZVZVXJNC-UHFFFAOYSA-N
MW323.77 g/mol
LogP3.96
Rot. Bonds3

About N-[(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methyl]-2,2,2-trifluoro-N-methylethanamine

N-[(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methyl]-2,2,2-trifluoro-N-methylethanamine (PubChem CID 60890986) has the molecular formula C12H13ClF3N3S and a molecular weight of 323.77 g/mol. Its IUPAC name is N-[(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methyl]-2,2,2-trifluoro-N-methylethanamine.

Molecular Properties

Compound NameN-[(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methyl]-2,2,2-trifluoro-N-methylethanamine
PubChem CID60890986
Molecular FormulaC12H13ClF3N3S
Molecular Weight323.77 g/mol
Exact Mass323.05
IUPAC NameN-[(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methyl]-2,2,2-trifluoro-N-methylethanamine
SMILESCc1sc2nc(CN(C)CC(F)(F)F)nc(Cl)c2c1C
InChIInChI=1S/C12H13ClF3N3S/c1-6-7(2)20-11-9(6)10(13)17-8(18-11)4-19(3)5-12(14,15)16/h4-5H2,1-3H3
InChIKeyQYQDYJZVZVXJNC-UHFFFAOYSA-N
XLogP3.96
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.77
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methyl]-2,2,2-trifluoro-N-methylethanamine?
The IUPAC name of N-[(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methyl]-2,2,2-trifluoro-N-methylethanamine (CID 60890986) is N-[(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methyl]-2,2,2-trifluoro-N-methylethanamine.
What is the SMILES notation for N-[(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methyl]-2,2,2-trifluoro-N-methylethanamine?
The canonical SMILES for N-[(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methyl]-2,2,2-trifluoro-N-methylethanamine is Cc1sc2nc(CN(C)CC(F)(F)F)nc(Cl)c2c1C.
What is the InChIKey of N-[(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methyl]-2,2,2-trifluoro-N-methylethanamine?
The InChIKey is QYQDYJZVZVXJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3N3S/c1-6-7(2)20-11-9(6)10(13)17-8(18-11)4-19(3)5-12(14,15)16/h4-5H2,1-3H3.
What are the key properties of N-[(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methyl]-2,2,2-trifluoro-N-methylethanamine?
N-[(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methyl]-2,2,2-trifluoro-N-methylethanamine has a molecular weight of 323.77 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methyl]-2,2,2-trifluoro-N-methylethanamine is sourced from PubChem (CID 60890986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).