3-[2-[2-(5-chloro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one

C19H22ClN5O2 — CID 163353307

IUPAC3-[2-[2-(5-chloro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one
SMILESCc1ncn(CC(=O)N2CC3CN(c4ccc(Cl)cn4)CC3C2)c(=O)c1C
InChIInChI=1S/C19H22ClN5O2/c1-12-13(2)22-11-25(19(12)27)10-18(26)24-8-14-6-23(7-15(14)9-24)17-4-3-16(20)5-21-17/h3-5,11,14-15H,6-10H2,1-2H3
InChIKeyPNDLCRSOXRYFTD-UHFFFAOYSA-N
MW387.87 g/mol
LogP1.50
Rot. Bonds3

About 3-[2-[2-(5-chloro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one

3-[2-[2-(5-chloro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one (PubChem CID 163353307) has the molecular formula C19H22ClN5O2 and a molecular weight of 387.87 g/mol. Its IUPAC name is 3-[2-[2-(5-chloro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[2-(5-chloro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one
PubChem CID163353307
Molecular FormulaC19H22ClN5O2
Molecular Weight387.87 g/mol
Exact Mass387.15
IUPAC Name3-[2-[2-(5-chloro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one
SMILESCc1ncn(CC(=O)N2CC3CN(c4ccc(Cl)cn4)CC3C2)c(=O)c1C
InChIInChI=1S/C19H22ClN5O2/c1-12-13(2)22-11-25(19(12)27)10-18(26)24-8-14-6-23(7-15(14)9-24)17-4-3-16(20)5-21-17/h3-5,11,14-15H,6-10H2,1-2H3
InChIKeyPNDLCRSOXRYFTD-UHFFFAOYSA-N
XLogP1.50
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[2-[2-(5-chloro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(5-chloro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-[2-[2-(5-chloro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one (CID 163353307) is 3-[2-[2-(5-chloro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[2-[2-(5-chloro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[2-[2-(5-chloro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one is Cc1ncn(CC(=O)N2CC3CN(c4ccc(Cl)cn4)CC3C2)c(=O)c1C.
What is the InChIKey of 3-[2-[2-(5-chloro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one?
The InChIKey is PNDLCRSOXRYFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O2/c1-12-13(2)22-11-25(19(12)27)10-18(26)24-8-14-6-23(7-15(14)9-24)17-4-3-16(20)5-21-17/h3-5,11,14-15H,6-10H2,1-2H3.
What are the key properties of 3-[2-[2-(5-chloro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one?
3-[2-[2-(5-chloro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one has a molecular weight of 387.87 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(5-chloro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 163353307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).