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

C20H18ClN5O4 — CID 10071206

IUPAC2-[2-chloro-6-methoxy-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenoxy]acetamide
SMILESCOc1cc(-c2nccc(-c3cc4c([nH]3)CCNC4=O)n2)cc(Cl)c1OCC(N)=O
InChIInChI=1S/C20H18ClN5O4/c1-29-16-7-10(6-12(21)18(16)30-9-17(22)27)19-23-4-3-14(26-19)15-8-11-13(25-15)2-5-24-20(11)28/h3-4,6-8,25H,2,5,9H2,1H3,(H2,22,27)(H,24,28)
InChIKeyALIJHRROTXBQFQ-UHFFFAOYSA-N
MW427.85 g/mol
LogP1.95
Rot. Bonds6

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

2-[2-chloro-6-methoxy-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenoxy]acetamide (PubChem CID 10071206) has the molecular formula C20H18ClN5O4 and a molecular weight of 427.85 g/mol. Its IUPAC name is 2-[2-chloro-6-methoxy-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-methoxy-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenoxy]acetamide
PubChem CID10071206
Molecular FormulaC20H18ClN5O4
Molecular Weight427.85 g/mol
Exact Mass427.10
IUPAC Name2-[2-chloro-6-methoxy-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenoxy]acetamide
SMILESCOc1cc(-c2nccc(-c3cc4c([nH]3)CCNC4=O)n2)cc(Cl)c1OCC(N)=O
InChIInChI=1S/C20H18ClN5O4/c1-29-16-7-10(6-12(21)18(16)30-9-17(22)27)19-23-4-3-14(26-19)15-8-11-13(25-15)2-5-24-20(11)28/h3-4,6-8,25H,2,5,9H2,1H3,(H2,22,27)(H,24,28)
InChIKeyALIJHRROTXBQFQ-UHFFFAOYSA-N
XLogP1.95
TPSA132.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.85
LogP ≤ 51.95
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-methoxy-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-methoxy-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenoxy]acetamide (CID 10071206) is 2-[2-chloro-6-methoxy-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-methoxy-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-methoxy-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenoxy]acetamide is COc1cc(-c2nccc(-c3cc4c([nH]3)CCNC4=O)n2)cc(Cl)c1OCC(N)=O.
What is the InChIKey of 2-[2-chloro-6-methoxy-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenoxy]acetamide?
The InChIKey is ALIJHRROTXBQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O4/c1-29-16-7-10(6-12(21)18(16)30-9-17(22)27)19-23-4-3-14(26-19)15-8-11-13(25-15)2-5-24-20(11)28/h3-4,6-8,25H,2,5,9H2,1H3,(H2,22,27)(H,24,28).
What are the key properties of 2-[2-chloro-6-methoxy-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenoxy]acetamide?
2-[2-chloro-6-methoxy-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 427.85 g/mol, XLogP of 1.95, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-methoxy-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 10071206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).