5-[4-[3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]thieno[2,3-d]pyrimidin-6-yl]-1H-pyrimidine-2,4-dione

C20H18N6O3S — CID 170606758

IUPAC5-[4-[3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]thieno[2,3-d]pyrimidin-6-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(-c2cc3c(N4CCC(OCc5ccccn5)C4)ncnc3s2)c(=O)[nH]1
InChIInChI=1S/C20H18N6O3S/c27-18-15(8-22-20(28)25-18)16-7-14-17(23-11-24-19(14)30-16)26-6-4-13(9-26)29-10-12-3-1-2-5-21-12/h1-3,5,7-8,11,13H,4,6,9-10H2,(H2,22,25,27,28)
InChIKeyZWPUMNLGOWFCIB-UHFFFAOYSA-N
MW422.47 g/mol
LogP1.93
Rot. Bonds5

About 5-[4-[3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]thieno[2,3-d]pyrimidin-6-yl]-1H-pyrimidine-2,4-dione

5-[4-[3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]thieno[2,3-d]pyrimidin-6-yl]-1H-pyrimidine-2,4-dione (PubChem CID 170606758) has the molecular formula C20H18N6O3S and a molecular weight of 422.47 g/mol. Its IUPAC name is 5-[4-[3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]thieno[2,3-d]pyrimidin-6-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[4-[3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]thieno[2,3-d]pyrimidin-6-yl]-1H-pyrimidine-2,4-dione
PubChem CID170606758
Molecular FormulaC20H18N6O3S
Molecular Weight422.47 g/mol
Exact Mass422.12
IUPAC Name5-[4-[3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]thieno[2,3-d]pyrimidin-6-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(-c2cc3c(N4CCC(OCc5ccccn5)C4)ncnc3s2)c(=O)[nH]1
InChIInChI=1S/C20H18N6O3S/c27-18-15(8-22-20(28)25-18)16-7-14-17(23-11-24-19(14)30-16)26-6-4-13(9-26)29-10-12-3-1-2-5-21-12/h1-3,5,7-8,11,13H,4,6,9-10H2,(H2,22,25,27,28)
InChIKeyZWPUMNLGOWFCIB-UHFFFAOYSA-N
XLogP1.93
TPSA116.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]thieno[2,3-d]pyrimidin-6-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[4-[3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]thieno[2,3-d]pyrimidin-6-yl]-1H-pyrimidine-2,4-dione (CID 170606758) is 5-[4-[3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]thieno[2,3-d]pyrimidin-6-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[4-[3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]thieno[2,3-d]pyrimidin-6-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[4-[3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]thieno[2,3-d]pyrimidin-6-yl]-1H-pyrimidine-2,4-dione is O=c1[nH]cc(-c2cc3c(N4CCC(OCc5ccccn5)C4)ncnc3s2)c(=O)[nH]1.
What is the InChIKey of 5-[4-[3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]thieno[2,3-d]pyrimidin-6-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is ZWPUMNLGOWFCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O3S/c27-18-15(8-22-20(28)25-18)16-7-14-17(23-11-24-19(14)30-16)26-6-4-13(9-26)29-10-12-3-1-2-5-21-12/h1-3,5,7-8,11,13H,4,6,9-10H2,(H2,22,25,27,28).
What are the key properties of 5-[4-[3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]thieno[2,3-d]pyrimidin-6-yl]-1H-pyrimidine-2,4-dione?
5-[4-[3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]thieno[2,3-d]pyrimidin-6-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 422.47 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]thieno[2,3-d]pyrimidin-6-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 170606758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).