1-chloroethyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

C9H8Cl3N3O2 — CID 58812787

IUPAC1-chloroethyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC(Cl)OC(=O)N1Cc2nc(Cl)nc(Cl)c2C1
InChIInChI=1S/C9H8Cl3N3O2/c1-4(10)17-9(16)15-2-5-6(3-15)13-8(12)14-7(5)11/h4H,2-3H2,1H3
InChIKeyGUHSHWCRWUBAOS-UHFFFAOYSA-N
MW296.54 g/mol
LogP2.82
Rot. Bonds1

About 1-chloroethyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

1-chloroethyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 58812787) has the molecular formula C9H8Cl3N3O2 and a molecular weight of 296.54 g/mol. Its IUPAC name is 1-chloroethyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name1-chloroethyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID58812787
Molecular FormulaC9H8Cl3N3O2
Molecular Weight296.54 g/mol
Exact Mass294.97
IUPAC Name1-chloroethyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC(Cl)OC(=O)N1Cc2nc(Cl)nc(Cl)c2C1
InChIInChI=1S/C9H8Cl3N3O2/c1-4(10)17-9(16)15-2-5-6(3-15)13-8(12)14-7(5)11/h4H,2-3H2,1H3
InChIKeyGUHSHWCRWUBAOS-UHFFFAOYSA-N
XLogP2.82
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.54
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-chloroethyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R)-1-chloroethyl] 2,4-dichloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 86336226
tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;propane
CID 166476563
2,4-dichloro-N,N-dimethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 146405493
1-chloroethyl 4-methylpiperazine-1-carboxylate;hydrochloride
CID 86696298
2,4-dichloro-7-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 105490423
ethyl 2-amino-4-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;4-iodo-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;dihydroiodide
CID 158712897
tert-butyl 2-chloro-4-[(2S)-2-methylazepan-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 174224076
tert-butyl 2-chloro-4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 172595039
CID 59369476
CID 59369476
3-(2,4-dichloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propanamide
CID 87650656
tert-butyl 4-chloro-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 71742291
2-chloro-4-(3-hydroxy-3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid
CID 175831054

Frequently Asked Questions

What is the IUPAC name of 1-chloroethyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of 1-chloroethyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 58812787) is 1-chloroethyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for 1-chloroethyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for 1-chloroethyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is CC(Cl)OC(=O)N1Cc2nc(Cl)nc(Cl)c2C1.
What is the InChIKey of 1-chloroethyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is GUHSHWCRWUBAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl3N3O2/c1-4(10)17-9(16)15-2-5-6(3-15)13-8(12)14-7(5)11/h4H,2-3H2,1H3.
What are the key properties of 1-chloroethyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
1-chloroethyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 296.54 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroethyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 58812787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).