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

C14H19ClF3N3O2S — CID 122575403

IUPAC6-(aminomethyl)-5-methyl-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione;hydrochloride
SMILESCc1c(CN)sc2c1c(=O)n(C(C)C)c(=O)n2CCC(F)(F)F.Cl
InChIInChI=1S/C14H18F3N3O2S.ClH/c1-7(2)20-11(21)10-8(3)9(6-18)23-12(10)19(13(20)22)5-4-14(15,16)17;/h7H,4-6,18H2,1-3H3;1H
InChIKeyPKPHCAJBAODQQO-UHFFFAOYSA-N
MW385.84 g/mol
LogP2.95
Rot. Bonds4

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

6-(aminomethyl)-5-methyl-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione;hydrochloride (PubChem CID 122575403) has the molecular formula C14H19ClF3N3O2S and a molecular weight of 385.84 g/mol. Its IUPAC name is 6-(aminomethyl)-5-methyl-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione;hydrochloride.

Molecular Properties

Compound Name6-(aminomethyl)-5-methyl-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione;hydrochloride
PubChem CID122575403
Molecular FormulaC14H19ClF3N3O2S
Molecular Weight385.84 g/mol
Exact Mass385.08
IUPAC Name6-(aminomethyl)-5-methyl-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione;hydrochloride
SMILESCc1c(CN)sc2c1c(=O)n(C(C)C)c(=O)n2CCC(F)(F)F.Cl
InChIInChI=1S/C14H18F3N3O2S.ClH/c1-7(2)20-11(21)10-8(3)9(6-18)23-12(10)19(13(20)22)5-4-14(15,16)17;/h7H,4-6,18H2,1-3H3;1H
InChIKeyPKPHCAJBAODQQO-UHFFFAOYSA-N
XLogP2.95
TPSA70.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.84
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(aminomethyl)-1-(2-fluoroethyl)-5-methyl-3-propan-2-ylthieno[2,3-d]pyrimidine-2,4-dione;hydrochloride
CID 134305614
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
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
6-[(E)-hydroxyiminomethyl]-5-methyl-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 140848218
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
6-[(2-aminoethylamino)methyl]-5-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 122574629
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
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-3-(2-methylpropyl)-6-[(2-sulfanylideneimidazolidin-1-yl)methyl]-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 122575017
5-methyl-3-[(1-methylcyclopropyl)methyl]-6-[(2-methylhydrazinyl)methyl]-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 134312639
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
tert-butyl-[carbamoyl-[[3-ethyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamic acid
CID 122575130

Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-5-methyl-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione;hydrochloride?
The IUPAC name of 6-(aminomethyl)-5-methyl-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione;hydrochloride (CID 122575403) is 6-(aminomethyl)-5-methyl-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione;hydrochloride.
What is the SMILES notation for 6-(aminomethyl)-5-methyl-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione;hydrochloride?
The canonical SMILES for 6-(aminomethyl)-5-methyl-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione;hydrochloride is Cc1c(CN)sc2c1c(=O)n(C(C)C)c(=O)n2CCC(F)(F)F.Cl.
What is the InChIKey of 6-(aminomethyl)-5-methyl-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione;hydrochloride?
The InChIKey is PKPHCAJBAODQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O2S.ClH/c1-7(2)20-11(21)10-8(3)9(6-18)23-12(10)19(13(20)22)5-4-14(15,16)17;/h7H,4-6,18H2,1-3H3;1H.
What are the key properties of 6-(aminomethyl)-5-methyl-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione;hydrochloride?
6-(aminomethyl)-5-methyl-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione;hydrochloride has a molecular weight of 385.84 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-5-methyl-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione;hydrochloride is sourced from PubChem (CID 122575403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).