7-[(3aR,6R,6aS)-4-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-chloro-5,6-dihydropyrrolo[2,3-d]pyrimidine

C16H18ClN3O2 — CID 167185638

IUPAC7-[(3aR,6R,6aS)-4-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-chloro-5,6-dihydropyrrolo[2,3-d]pyrimidine
SMILESC=CC1=C[C@@H](N2CCc3c(Cl)ncnc32)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C16H18ClN3O2/c1-4-9-7-11(13-12(9)21-16(2,3)22-13)20-6-5-10-14(17)18-8-19-15(10)20/h4,7-8,11-13H,1,5-6H2,2-3H3/t11-,12-,13+/m1/s1
InChIKeyFVMRKYXJWYMZDF-UPJWGTAASA-N
MW319.79 g/mol
LogP2.51
Rot. Bonds2

About 7-[(3aR,6R,6aS)-4-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-chloro-5,6-dihydropyrrolo[2,3-d]pyrimidine

7-[(3aR,6R,6aS)-4-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-chloro-5,6-dihydropyrrolo[2,3-d]pyrimidine (PubChem CID 167185638) has the molecular formula C16H18ClN3O2 and a molecular weight of 319.79 g/mol. Its IUPAC name is 7-[(3aR,6R,6aS)-4-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-chloro-5,6-dihydropyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-[(3aR,6R,6aS)-4-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-chloro-5,6-dihydropyrrolo[2,3-d]pyrimidine
PubChem CID167185638
Molecular FormulaC16H18ClN3O2
Molecular Weight319.79 g/mol
Exact Mass319.11
IUPAC Name7-[(3aR,6R,6aS)-4-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-chloro-5,6-dihydropyrrolo[2,3-d]pyrimidine
SMILESC=CC1=C[C@@H](N2CCc3c(Cl)ncnc32)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C16H18ClN3O2/c1-4-9-7-11(13-12(9)21-16(2,3)22-13)20-6-5-10-14(17)18-8-19-15(10)20/h4,7-8,11-13H,1,5-6H2,2-3H3/t11-,12-,13+/m1/s1
InChIKeyFVMRKYXJWYMZDF-UPJWGTAASA-N
XLogP2.51
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-[(3aR,6R,6aS)-4-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-chloro-5,6-dihydropyrrolo[2,3-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(3aR,6R,6aS)-4-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-chloro-5,6-dihydropyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-[(3aR,6R,6aS)-4-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-chloro-5,6-dihydropyrrolo[2,3-d]pyrimidine (CID 167185638) is 7-[(3aR,6R,6aS)-4-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-chloro-5,6-dihydropyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-[(3aR,6R,6aS)-4-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-chloro-5,6-dihydropyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-[(3aR,6R,6aS)-4-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-chloro-5,6-dihydropyrrolo[2,3-d]pyrimidine is C=CC1=C[C@@H](N2CCc3c(Cl)ncnc32)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of 7-[(3aR,6R,6aS)-4-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-chloro-5,6-dihydropyrrolo[2,3-d]pyrimidine?
The InChIKey is FVMRKYXJWYMZDF-UPJWGTAASA-N. The full InChI is InChI=1S/C16H18ClN3O2/c1-4-9-7-11(13-12(9)21-16(2,3)22-13)20-6-5-10-14(17)18-8-19-15(10)20/h4,7-8,11-13H,1,5-6H2,2-3H3/t11-,12-,13+/m1/s1.
What are the key properties of 7-[(3aR,6R,6aS)-4-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-chloro-5,6-dihydropyrrolo[2,3-d]pyrimidine?
7-[(3aR,6R,6aS)-4-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-chloro-5,6-dihydropyrrolo[2,3-d]pyrimidine has a molecular weight of 319.79 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aR,6R,6aS)-4-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-chloro-5,6-dihydropyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 167185638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).