6-[(E)-hydroxyiminomethyl]-5-methyl-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione

C14H16F3N3O3S — CID 140848218

IUPAC6-[(E)-hydroxyiminomethyl]-5-methyl-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1c(/C=N/O)sc2c1c(=O)n(C(C)C)c(=O)n2CCC(F)(F)F
InChIInChI=1S/C14H16F3N3O3S/c1-7(2)20-11(21)10-8(3)9(6-18-23)24-12(10)19(13(20)22)5-4-14(15,16)17/h6-7,23H,4-5H2,1-3H3/b18-6+
InChIKeyNWZHQSLDPGGYSB-NGYBGAFCSA-N
MW363.36 g/mol
LogP2.87
Rot. Bonds4

About 6-[(E)-hydroxyiminomethyl]-5-methyl-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione

6-[(E)-hydroxyiminomethyl]-5-methyl-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 140848218) has the molecular formula C14H16F3N3O3S and a molecular weight of 363.36 g/mol. Its IUPAC name is 6-[(E)-hydroxyiminomethyl]-5-methyl-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(E)-hydroxyiminomethyl]-5-methyl-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID140848218
Molecular FormulaC14H16F3N3O3S
Molecular Weight363.36 g/mol
Exact Mass363.09
IUPAC Name6-[(E)-hydroxyiminomethyl]-5-methyl-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1c(/C=N/O)sc2c1c(=O)n(C(C)C)c(=O)n2CCC(F)(F)F
InChIInChI=1S/C14H16F3N3O3S/c1-7(2)20-11(21)10-8(3)9(6-18-23)24-12(10)19(13(20)22)5-4-14(15,16)17/h6-7,23H,4-5H2,1-3H3/b18-6+
InChIKeyNWZHQSLDPGGYSB-NGYBGAFCSA-N
XLogP2.87
TPSA76.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-methyl-2,4-dioxo-3-(1,1,1-trifluoropropan-2-yl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbaldehyde
CID 134305458
tert-butyl N-[(E)-[5-methyl-2,4-dioxo-3-(1,1,1-trifluoropropan-2-yl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate
CID 134322325
6-(aminomethyl)-5-methyl-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione;hydrochloride
CID 122575403
6-[(2-aminoethylamino)methyl]-5-methyl-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 122575256
tert-butyl-[[3-(2,2-dimethylpropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamic acid
CID 122574947
6-[(2-aminoethylamino)methyl]-5-methyl-3-(1,1,1-trifluoropropan-2-yl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 122575228
tert-butyl-[3-ethoxyprop-2-enoyl-[[5-methyl-2,4-dioxo-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamic acid
CID 122574921
5-methyl-6-[(2-methyliminoimidazolidin-1-yl)methyl]-3-(1,1,1-trifluoropropan-2-yl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 137276730
6-(aminomethyl)-1-(2-fluoroethyl)-5-methyl-3-propan-2-ylthieno[2,3-d]pyrimidine-2,4-dione;hydrochloride
CID 134305614
[3-(2-methoxypropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl] hydrogen carbonate
CID 118010863
6-[(2-aminoethylamino)methyl]-5-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 122574629
tert-butyl N-[(E)-[5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)-3-propan-2-ylthieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate
CID 134322299

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-hydroxyiminomethyl]-5-methyl-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 6-[(E)-hydroxyiminomethyl]-5-methyl-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione (CID 140848218) is 6-[(E)-hydroxyiminomethyl]-5-methyl-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(E)-hydroxyiminomethyl]-5-methyl-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-[(E)-hydroxyiminomethyl]-5-methyl-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione is Cc1c(/C=N/O)sc2c1c(=O)n(C(C)C)c(=O)n2CCC(F)(F)F.
What is the InChIKey of 6-[(E)-hydroxyiminomethyl]-5-methyl-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is NWZHQSLDPGGYSB-NGYBGAFCSA-N. The full InChI is InChI=1S/C14H16F3N3O3S/c1-7(2)20-11(21)10-8(3)9(6-18-23)24-12(10)19(13(20)22)5-4-14(15,16)17/h6-7,23H,4-5H2,1-3H3/b18-6+.
What are the key properties of 6-[(E)-hydroxyiminomethyl]-5-methyl-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione?
6-[(E)-hydroxyiminomethyl]-5-methyl-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 363.36 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-hydroxyiminomethyl]-5-methyl-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 140848218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).