[(1R)-1-chloroethyl] 2,4-dichloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

C10H10Cl3N3O2 — CID 86336226

IUPAC[(1R)-1-chloroethyl] 2,4-dichloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESC[C@@H](Cl)OC(=O)N1CCc2nc(Cl)nc(Cl)c2C1
InChIInChI=1S/C10H10Cl3N3O2/c1-5(11)18-10(17)16-3-2-7-6(4-16)8(12)15-9(13)14-7/h5H,2-4H2,1H3/t5-/m0/s1
InChIKeyHTUVXXIFOPOXHY-YFKPBYRVSA-N
MW310.57 g/mol
LogP2.86
Rot. Bonds1

About [(1R)-1-chloroethyl] 2,4-dichloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

[(1R)-1-chloroethyl] 2,4-dichloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (PubChem CID 86336226) has the molecular formula C10H10Cl3N3O2 and a molecular weight of 310.57 g/mol. Its IUPAC name is [(1R)-1-chloroethyl] 2,4-dichloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name[(1R)-1-chloroethyl] 2,4-dichloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
PubChem CID86336226
Molecular FormulaC10H10Cl3N3O2
Molecular Weight310.57 g/mol
Exact Mass308.98
IUPAC Name[(1R)-1-chloroethyl] 2,4-dichloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESC[C@@H](Cl)OC(=O)N1CCc2nc(Cl)nc(Cl)c2C1
InChIInChI=1S/C10H10Cl3N3O2/c1-5(11)18-10(17)16-3-2-7-6(4-16)8(12)15-9(13)14-7/h5H,2-4H2,1H3/t5-/m0/s1
InChIKeyHTUVXXIFOPOXHY-YFKPBYRVSA-N
XLogP2.86
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.57
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-chloroethyl] 2,4-dichloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The IUPAC name of [(1R)-1-chloroethyl] 2,4-dichloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (CID 86336226) is [(1R)-1-chloroethyl] 2,4-dichloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for [(1R)-1-chloroethyl] 2,4-dichloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for [(1R)-1-chloroethyl] 2,4-dichloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is C[C@@H](Cl)OC(=O)N1CCc2nc(Cl)nc(Cl)c2C1.
What is the InChIKey of [(1R)-1-chloroethyl] 2,4-dichloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The InChIKey is HTUVXXIFOPOXHY-YFKPBYRVSA-N. The full InChI is InChI=1S/C10H10Cl3N3O2/c1-5(11)18-10(17)16-3-2-7-6(4-16)8(12)15-9(13)14-7/h5H,2-4H2,1H3/t5-/m0/s1.
What are the key properties of [(1R)-1-chloroethyl] 2,4-dichloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
[(1R)-1-chloroethyl] 2,4-dichloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate has a molecular weight of 310.57 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-chloroethyl] 2,4-dichloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 86336226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).