[2-(5-chloro-4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone

C21H22ClN7O2 — CID 67116324

IUPAC[2-(5-chloro-4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone
SMILESCOc1ccc(C(=O)N2CC3CN(c4ncc(Cl)c(C)n4)CC3C2)c(-n2nccn2)c1
InChIInChI=1S/C21H22ClN7O2/c1-13-18(22)8-23-21(26-13)28-11-14-9-27(10-15(14)12-28)20(30)17-4-3-16(31-2)7-19(17)29-24-5-6-25-29/h3-8,14-15H,9-12H2,1-2H3
InChIKeyDNQSPTYXCKTZSR-UHFFFAOYSA-N
MW439.91 g/mol
LogP2.24
Rot. Bonds4

About [2-(5-chloro-4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone

[2-(5-chloro-4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone (PubChem CID 67116324) has the molecular formula C21H22ClN7O2 and a molecular weight of 439.91 g/mol. Its IUPAC name is [2-(5-chloro-4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[2-(5-chloro-4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone
PubChem CID67116324
Molecular FormulaC21H22ClN7O2
Molecular Weight439.91 g/mol
Exact Mass439.15
IUPAC Name[2-(5-chloro-4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone
SMILESCOc1ccc(C(=O)N2CC3CN(c4ncc(Cl)c(C)n4)CC3C2)c(-n2nccn2)c1
InChIInChI=1S/C21H22ClN7O2/c1-13-18(22)8-23-21(26-13)28-11-14-9-27(10-15(14)12-28)20(30)17-4-3-16(31-2)7-19(17)29-24-5-6-25-29/h3-8,14-15H,9-12H2,1-2H3
InChIKeyDNQSPTYXCKTZSR-UHFFFAOYSA-N
XLogP2.24
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.91
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [2-(5-chloro-4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone (CID 67116324) is [2-(5-chloro-4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [2-(5-chloro-4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [2-(5-chloro-4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone is COc1ccc(C(=O)N2CC3CN(c4ncc(Cl)c(C)n4)CC3C2)c(-n2nccn2)c1.
What is the InChIKey of [2-(5-chloro-4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is DNQSPTYXCKTZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN7O2/c1-13-18(22)8-23-21(26-13)28-11-14-9-27(10-15(14)12-28)20(30)17-4-3-16(31-2)7-19(17)29-24-5-6-25-29/h3-8,14-15H,9-12H2,1-2H3.
What are the key properties of [2-(5-chloro-4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone?
[2-(5-chloro-4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 439.91 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 67116324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).