(3aS,6aR)-2-[5-[(E,2E)-3-chloro-2-(1-chloroethylidene)pent-3-enoxy]pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide

C18H23Cl2N5O2 — CID 174291914

IUPAC(3aS,6aR)-2-[5-[(E,2E)-3-chloro-2-(1-chloroethylidene)pent-3-enoxy]pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESC/C=C(Cl)\C(COc1cnc(N2C[C@H]3CN(C(N)=O)C[C@H]3C2)nc1)=C(/C)Cl
InChIInChI=1S/C18H23Cl2N5O2/c1-3-16(20)15(11(2)19)10-27-14-4-22-18(23-5-14)25-8-12-6-24(17(21)26)7-13(12)9-25/h3-5,12-13H,6-10H2,1-2H3,(H2,21,26)/b15-11+,16-3+/t12-,13+
InChIKeyIOQCMSGKIYNRQJ-INQWACDOSA-N
MW412.32 g/mol
LogP2.96
Rot. Bonds5

About (3aS,6aR)-2-[5-[(E,2E)-3-chloro-2-(1-chloroethylidene)pent-3-enoxy]pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide

(3aS,6aR)-2-[5-[(E,2E)-3-chloro-2-(1-chloroethylidene)pent-3-enoxy]pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide (PubChem CID 174291914) has the molecular formula C18H23Cl2N5O2 and a molecular weight of 412.32 g/mol. Its IUPAC name is (3aS,6aR)-2-[5-[(E,2E)-3-chloro-2-(1-chloroethylidene)pent-3-enoxy]pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide.

Molecular Properties

Compound Name(3aS,6aR)-2-[5-[(E,2E)-3-chloro-2-(1-chloroethylidene)pent-3-enoxy]pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
PubChem CID174291914
Molecular FormulaC18H23Cl2N5O2
Molecular Weight412.32 g/mol
Exact Mass411.12
IUPAC Name(3aS,6aR)-2-[5-[(E,2E)-3-chloro-2-(1-chloroethylidene)pent-3-enoxy]pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESC/C=C(Cl)\C(COc1cnc(N2C[C@H]3CN(C(N)=O)C[C@H]3C2)nc1)=C(/C)Cl
InChIInChI=1S/C18H23Cl2N5O2/c1-3-16(20)15(11(2)19)10-27-14-4-22-18(23-5-14)25-8-12-6-24(17(21)26)7-13(12)9-25/h3-5,12-13H,6-10H2,1-2H3,(H2,21,26)/b15-11+,16-3+/t12-,13+
InChIKeyIOQCMSGKIYNRQJ-INQWACDOSA-N
XLogP2.96
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.32
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3aS,6aR)-2-[5-[(E,2E)-3-chloro-2-(1-chloroethylidene)pent-3-enoxy]pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[5-[(E,2E)-3-chloro-2-(1-chloroethylidene)pent-3-enoxy]pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The IUPAC name of (3aS,6aR)-2-[5-[(E,2E)-3-chloro-2-(1-chloroethylidene)pent-3-enoxy]pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide (CID 174291914) is (3aS,6aR)-2-[5-[(E,2E)-3-chloro-2-(1-chloroethylidene)pent-3-enoxy]pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide.
What is the SMILES notation for (3aS,6aR)-2-[5-[(E,2E)-3-chloro-2-(1-chloroethylidene)pent-3-enoxy]pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The canonical SMILES for (3aS,6aR)-2-[5-[(E,2E)-3-chloro-2-(1-chloroethylidene)pent-3-enoxy]pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide is C/C=C(Cl)\C(COc1cnc(N2C[C@H]3CN(C(N)=O)C[C@H]3C2)nc1)=C(/C)Cl.
What is the InChIKey of (3aS,6aR)-2-[5-[(E,2E)-3-chloro-2-(1-chloroethylidene)pent-3-enoxy]pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The InChIKey is IOQCMSGKIYNRQJ-INQWACDOSA-N. The full InChI is InChI=1S/C18H23Cl2N5O2/c1-3-16(20)15(11(2)19)10-27-14-4-22-18(23-5-14)25-8-12-6-24(17(21)26)7-13(12)9-25/h3-5,12-13H,6-10H2,1-2H3,(H2,21,26)/b15-11+,16-3+/t12-,13+.
What are the key properties of (3aS,6aR)-2-[5-[(E,2E)-3-chloro-2-(1-chloroethylidene)pent-3-enoxy]pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
(3aS,6aR)-2-[5-[(E,2E)-3-chloro-2-(1-chloroethylidene)pent-3-enoxy]pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide has a molecular weight of 412.32 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[5-[(E,2E)-3-chloro-2-(1-chloroethylidene)pent-3-enoxy]pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide is sourced from PubChem (CID 174291914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).