tert-butyl N-[[6-(2-fluoro-4-pyridinyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl]-N-methylcarbamate;propane

C21H27FN4O3S — CID 142482220

IUPACtert-butyl N-[[6-(2-fluoro-4-pyridinyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl]-N-methylcarbamate;propane
SMILESCCC.CN(Cc1nc2cc(-c3ccnc(F)c3)sc2c(=O)[nH]1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H19FN4O3S.C3H8/c1-18(2,3)26-17(25)23(4)9-14-21-11-8-12(27-15(11)16(24)22-14)10-5-6-20-13(19)7-10;1-3-2/h5-8H,9H2,1-4H3,(H,21,22,24);3H2,1-2H3
InChIKeyHMXSITVAOOOKHZ-UHFFFAOYSA-N
MW434.54 g/mol
LogP4.97
Rot. Bonds3

About tert-butyl N-[[6-(2-fluoro-4-pyridinyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl]-N-methylcarbamate;propane

tert-butyl N-[[6-(2-fluoro-4-pyridinyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl]-N-methylcarbamate;propane (PubChem CID 142482220) has the molecular formula C21H27FN4O3S and a molecular weight of 434.54 g/mol. Its IUPAC name is tert-butyl N-[[6-(2-fluoro-4-pyridinyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl]-N-methylcarbamate;propane.

Molecular Properties

Compound Nametert-butyl N-[[6-(2-fluoro-4-pyridinyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl]-N-methylcarbamate;propane
PubChem CID142482220
Molecular FormulaC21H27FN4O3S
Molecular Weight434.54 g/mol
Exact Mass434.18
IUPAC Nametert-butyl N-[[6-(2-fluoro-4-pyridinyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl]-N-methylcarbamate;propane
SMILESCCC.CN(Cc1nc2cc(-c3ccnc(F)c3)sc2c(=O)[nH]1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H19FN4O3S.C3H8/c1-18(2,3)26-17(25)23(4)9-14-21-11-8-12(27-15(11)16(24)22-14)10-5-6-20-13(19)7-10;1-3-2/h5-8H,9H2,1-4H3,(H,21,22,24);3H2,1-2H3
InChIKeyHMXSITVAOOOKHZ-UHFFFAOYSA-N
XLogP4.97
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

Benzothienopyrimidinone deriv., 16a
CID 135927963
3-Ethyl-2-(Propan-2-Ylamino)-7-(Pyridin-3-Yl)thieno[3,2-D]pyrimidin-4(3h)-One
CID 91667427
Methyl 3-[3-ethyl-2-[(3-fluoro-4-pyridinyl)amino]-4-oxothieno[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate
CID 118724093
Antimicrobial agent-21
CID 852961
6-phenyl-2-pyridin-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2099944
N,N-diethyl-5-methyl-4-oxo-2-pyridin-2-yl-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 2101786
2,5-dimethyl-4-oxo-3-{2-oxo-2-[(pyridin-3-ylmethyl)amino]ethyl}-N-(pyridin-3-ylmethyl)-3,4-dihydrothieno[3,4-d]pyrimidine-7-carboxamide
CID 659114
N-(4-methylbenzyl)-2-{[4-oxo-3-(pyridin-2-ylmethyl)-3,4-dihydrothieno[3,2-d]pyrimidin-2-yl]thio}acetamide
CID 4374493
3-Methyl-6-phenyl-2-(2-pyridin-4-ylethylamino)thieno[3,2-d]pyrimidin-4-one
CID 49790673
N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-6-methylpyridine-3-carboxamide
CID 54758216
5-Pyridin-2-yl-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one
CID 72196543
2-(Cyclopentylamino)-3-ethyl-7-pyridin-3-ylthieno[3,2-d]pyrimidin-4-one
CID 101891513

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-(2-fluoro-4-pyridinyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl]-N-methylcarbamate;propane?
The IUPAC name of tert-butyl N-[[6-(2-fluoro-4-pyridinyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl]-N-methylcarbamate;propane (CID 142482220) is tert-butyl N-[[6-(2-fluoro-4-pyridinyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl]-N-methylcarbamate;propane.
What is the SMILES notation for tert-butyl N-[[6-(2-fluoro-4-pyridinyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl]-N-methylcarbamate;propane?
The canonical SMILES for tert-butyl N-[[6-(2-fluoro-4-pyridinyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl]-N-methylcarbamate;propane is CCC.CN(Cc1nc2cc(-c3ccnc(F)c3)sc2c(=O)[nH]1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[6-(2-fluoro-4-pyridinyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl]-N-methylcarbamate;propane?
The InChIKey is HMXSITVAOOOKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O3S.C3H8/c1-18(2,3)26-17(25)23(4)9-14-21-11-8-12(27-15(11)16(24)22-14)10-5-6-20-13(19)7-10;1-3-2/h5-8H,9H2,1-4H3,(H,21,22,24);3H2,1-2H3.
What are the key properties of tert-butyl N-[[6-(2-fluoro-4-pyridinyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl]-N-methylcarbamate;propane?
tert-butyl N-[[6-(2-fluoro-4-pyridinyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl]-N-methylcarbamate;propane has a molecular weight of 434.54 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[6-(2-fluoro-4-pyridinyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl]-N-methylcarbamate;propane is sourced from PubChem (CID 142482220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).