N-(1,1-dioxothiolan-3-yl)-2-[5-[(3-ethoxy-2-pyridinyl)oxy]-3-pyridinyl]pyrimidine-5-carboxamide

C21H21N5O5S — CID 134262736

IUPACN-(1,1-dioxothiolan-3-yl)-2-[5-[(3-ethoxy-2-pyridinyl)oxy]-3-pyridinyl]pyrimidine-5-carboxamide
SMILESCCOc1cccnc1Oc1cncc(-c2ncc(C(=O)NC3CCS(=O)(=O)C3)cn2)c1
InChIInChI=1S/C21H21N5O5S/c1-2-30-18-4-3-6-23-21(18)31-17-8-14(9-22-12-17)19-24-10-15(11-25-19)20(27)26-16-5-7-32(28,29)13-16/h3-4,6,8-12,16H,2,5,7,13H2,1H3,(H,26,27)
InChIKeyYCVMSJOECUPLAC-UHFFFAOYSA-N
MW455.50 g/mol
LogP2.04
Rot. Bonds7

About N-(1,1-dioxothiolan-3-yl)-2-[5-[(3-ethoxy-2-pyridinyl)oxy]-3-pyridinyl]pyrimidine-5-carboxamide

N-(1,1-dioxothiolan-3-yl)-2-[5-[(3-ethoxy-2-pyridinyl)oxy]-3-pyridinyl]pyrimidine-5-carboxamide (PubChem CID 134262736) has the molecular formula C21H21N5O5S and a molecular weight of 455.50 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[5-[(3-ethoxy-2-pyridinyl)oxy]-3-pyridinyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[5-[(3-ethoxy-2-pyridinyl)oxy]-3-pyridinyl]pyrimidine-5-carboxamide
PubChem CID134262736
Molecular FormulaC21H21N5O5S
Molecular Weight455.50 g/mol
Exact Mass455.13
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[5-[(3-ethoxy-2-pyridinyl)oxy]-3-pyridinyl]pyrimidine-5-carboxamide
SMILESCCOc1cccnc1Oc1cncc(-c2ncc(C(=O)NC3CCS(=O)(=O)C3)cn2)c1
InChIInChI=1S/C21H21N5O5S/c1-2-30-18-4-3-6-23-21(18)31-17-8-14(9-22-12-17)19-24-10-15(11-25-19)20(27)26-16-5-7-32(28,29)13-16/h3-4,6,8-12,16H,2,5,7,13H2,1H3,(H,26,27)
InChIKeyYCVMSJOECUPLAC-UHFFFAOYSA-N
XLogP2.04
TPSA133.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(1,1-dioxothiolan-3-yl)-2-[5-[(3-ethoxy-2-pyridinyl)oxy]-3-pyridinyl]pyrimidine-5-carboxamide with MolForge

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Related Compounds

Ervogastat
CID 134262752
4Pxo8WQ1GP
CID 146422953
US10071992, Example 6a
CID 134262719
US11034678, Example 3.6
CID 134262721
US10071992, Example 5
CID 134262726
US10071992, Example 2
CID 134262728
US11065249, Example 6
CID 146422943
US11065249, Example 2
CID 146422956
US11065249, Example 3
CID 146423005
US11065249, Example 5
CID 146423026
US11065249, Example 18
CID 156232194
US11065249, Example 7
CID 156232211

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[5-[(3-ethoxy-2-pyridinyl)oxy]-3-pyridinyl]pyrimidine-5-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[5-[(3-ethoxy-2-pyridinyl)oxy]-3-pyridinyl]pyrimidine-5-carboxamide (CID 134262736) is N-(1,1-dioxothiolan-3-yl)-2-[5-[(3-ethoxy-2-pyridinyl)oxy]-3-pyridinyl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[5-[(3-ethoxy-2-pyridinyl)oxy]-3-pyridinyl]pyrimidine-5-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[5-[(3-ethoxy-2-pyridinyl)oxy]-3-pyridinyl]pyrimidine-5-carboxamide is CCOc1cccnc1Oc1cncc(-c2ncc(C(=O)NC3CCS(=O)(=O)C3)cn2)c1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[5-[(3-ethoxy-2-pyridinyl)oxy]-3-pyridinyl]pyrimidine-5-carboxamide?
The InChIKey is YCVMSJOECUPLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O5S/c1-2-30-18-4-3-6-23-21(18)31-17-8-14(9-22-12-17)19-24-10-15(11-25-19)20(27)26-16-5-7-32(28,29)13-16/h3-4,6,8-12,16H,2,5,7,13H2,1H3,(H,26,27).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[5-[(3-ethoxy-2-pyridinyl)oxy]-3-pyridinyl]pyrimidine-5-carboxamide?
N-(1,1-dioxothiolan-3-yl)-2-[5-[(3-ethoxy-2-pyridinyl)oxy]-3-pyridinyl]pyrimidine-5-carboxamide has a molecular weight of 455.50 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-[5-[(3-ethoxy-2-pyridinyl)oxy]-3-pyridinyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 134262736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).