6-(2-chloro-5-fluoropyrimidin-4-yl)-5-methyl-1-propan-2-ylthieno[2,3-d]pyrimidin-4-one

C14H12ClFN4OS — CID 164709880

IUPAC6-(2-chloro-5-fluoropyrimidin-4-yl)-5-methyl-1-propan-2-ylthieno[2,3-d]pyrimidin-4-one
SMILESCc1c(-c2nc(Cl)ncc2F)sc2c1c(=O)ncn2C(C)C
InChIInChI=1S/C14H12ClFN4OS/c1-6(2)20-5-18-12(21)9-7(3)11(22-13(9)20)10-8(16)4-17-14(15)19-10/h4-6H,1-3H3
InChIKeyWMEIQKVTGWOKSE-UHFFFAOYSA-N
MW338.80 g/mol
LogP3.60
Rot. Bonds2

About 6-(2-chloro-5-fluoropyrimidin-4-yl)-5-methyl-1-propan-2-ylthieno[2,3-d]pyrimidin-4-one

6-(2-chloro-5-fluoropyrimidin-4-yl)-5-methyl-1-propan-2-ylthieno[2,3-d]pyrimidin-4-one (PubChem CID 164709880) has the molecular formula C14H12ClFN4OS and a molecular weight of 338.80 g/mol. Its IUPAC name is 6-(2-chloro-5-fluoropyrimidin-4-yl)-5-methyl-1-propan-2-ylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(2-chloro-5-fluoropyrimidin-4-yl)-5-methyl-1-propan-2-ylthieno[2,3-d]pyrimidin-4-one
PubChem CID164709880
Molecular FormulaC14H12ClFN4OS
Molecular Weight338.80 g/mol
Exact Mass338.04
IUPAC Name6-(2-chloro-5-fluoropyrimidin-4-yl)-5-methyl-1-propan-2-ylthieno[2,3-d]pyrimidin-4-one
SMILESCc1c(-c2nc(Cl)ncc2F)sc2c1c(=O)ncn2C(C)C
InChIInChI=1S/C14H12ClFN4OS/c1-6(2)20-5-18-12(21)9-7(3)11(22-13(9)20)10-8(16)4-17-14(15)19-10/h4-6H,1-3H3
InChIKeyWMEIQKVTGWOKSE-UHFFFAOYSA-N
XLogP3.60
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.80
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-5-fluoropyrimidin-4-yl)-5-methyl-1-propan-2-ylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-(2-chloro-5-fluoropyrimidin-4-yl)-5-methyl-1-propan-2-ylthieno[2,3-d]pyrimidin-4-one (CID 164709880) is 6-(2-chloro-5-fluoropyrimidin-4-yl)-5-methyl-1-propan-2-ylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-(2-chloro-5-fluoropyrimidin-4-yl)-5-methyl-1-propan-2-ylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-(2-chloro-5-fluoropyrimidin-4-yl)-5-methyl-1-propan-2-ylthieno[2,3-d]pyrimidin-4-one is Cc1c(-c2nc(Cl)ncc2F)sc2c1c(=O)ncn2C(C)C.
What is the InChIKey of 6-(2-chloro-5-fluoropyrimidin-4-yl)-5-methyl-1-propan-2-ylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is WMEIQKVTGWOKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN4OS/c1-6(2)20-5-18-12(21)9-7(3)11(22-13(9)20)10-8(16)4-17-14(15)19-10/h4-6H,1-3H3.
What are the key properties of 6-(2-chloro-5-fluoropyrimidin-4-yl)-5-methyl-1-propan-2-ylthieno[2,3-d]pyrimidin-4-one?
6-(2-chloro-5-fluoropyrimidin-4-yl)-5-methyl-1-propan-2-ylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 338.80 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-5-fluoropyrimidin-4-yl)-5-methyl-1-propan-2-ylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 164709880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).