2-[2-chloro-6-ethoxy-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenoxy]acetamide

C21H20ClN5O4 — CID 10003450

IUPAC2-[2-chloro-6-ethoxy-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenoxy]acetamide
SMILESCCOc1cc(-c2nccc(-c3cc4c([nH]3)CCNC4=O)n2)cc(Cl)c1OCC(N)=O
InChIInChI=1S/C21H20ClN5O4/c1-2-30-17-8-11(7-13(22)19(17)31-10-18(23)28)20-24-5-4-15(27-20)16-9-12-14(26-16)3-6-25-21(12)29/h4-5,7-9,26H,2-3,6,10H2,1H3,(H2,23,28)(H,25,29)
InChIKeySHWQTKCRDNKQIX-UHFFFAOYSA-N
MW441.88 g/mol
LogP2.34
Rot. Bonds7

About 2-[2-chloro-6-ethoxy-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenoxy]acetamide

2-[2-chloro-6-ethoxy-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenoxy]acetamide (PubChem CID 10003450) has the molecular formula C21H20ClN5O4 and a molecular weight of 441.88 g/mol. Its IUPAC name is 2-[2-chloro-6-ethoxy-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[2-chloro-6-ethoxy-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenoxy]acetamide
PubChem CID10003450
Molecular FormulaC21H20ClN5O4
Molecular Weight441.88 g/mol
Exact Mass441.12
IUPAC Name2-[2-chloro-6-ethoxy-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenoxy]acetamide
SMILESCCOc1cc(-c2nccc(-c3cc4c([nH]3)CCNC4=O)n2)cc(Cl)c1OCC(N)=O
InChIInChI=1S/C21H20ClN5O4/c1-2-30-17-8-11(7-13(22)19(17)31-10-18(23)28)20-24-5-4-15(27-20)16-9-12-14(26-16)3-6-25-21(12)29/h4-5,7-9,26H,2-3,6,10H2,1H3,(H2,23,28)(H,25,29)
InChIKeySHWQTKCRDNKQIX-UHFFFAOYSA-N
XLogP2.34
TPSA132.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.88
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-ethoxy-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenoxy]acetamide?
The IUPAC name of 2-[2-chloro-6-ethoxy-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenoxy]acetamide (CID 10003450) is 2-[2-chloro-6-ethoxy-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenoxy]acetamide.
What is the SMILES notation for 2-[2-chloro-6-ethoxy-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenoxy]acetamide?
The canonical SMILES for 2-[2-chloro-6-ethoxy-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenoxy]acetamide is CCOc1cc(-c2nccc(-c3cc4c([nH]3)CCNC4=O)n2)cc(Cl)c1OCC(N)=O.
What is the InChIKey of 2-[2-chloro-6-ethoxy-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenoxy]acetamide?
The InChIKey is SHWQTKCRDNKQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O4/c1-2-30-17-8-11(7-13(22)19(17)31-10-18(23)28)20-24-5-4-15(27-20)16-9-12-14(26-16)3-6-25-21(12)29/h4-5,7-9,26H,2-3,6,10H2,1H3,(H2,23,28)(H,25,29).
What are the key properties of 2-[2-chloro-6-ethoxy-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenoxy]acetamide?
2-[2-chloro-6-ethoxy-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenoxy]acetamide has a molecular weight of 441.88 g/mol, XLogP of 2.34, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-ethoxy-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenoxy]acetamide is sourced from PubChem (CID 10003450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).