ethyl N-[[2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxymethyl]carbamate

C17H18Cl2N4O3S — CID 169235984

IUPACethyl N-[[2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxymethyl]carbamate
SMILESCCOC(=O)NCOc1nc(SCc2c(Cl)cncc2Cl)nc2c1CCC2
InChIInChI=1S/C17H18Cl2N4O3S/c1-2-25-17(24)21-9-26-15-10-4-3-5-14(10)22-16(23-15)27-8-11-12(18)6-20-7-13(11)19/h6-7H,2-5,8-9H2,1H3,(H,21,24)
InChIKeyMTOUYRUZMCMWBE-UHFFFAOYSA-N
MW429.33 g/mol
LogP4.04
Rot. Bonds7

About ethyl N-[[2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxymethyl]carbamate

ethyl N-[[2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxymethyl]carbamate (PubChem CID 169235984) has the molecular formula C17H18Cl2N4O3S and a molecular weight of 429.33 g/mol. Its IUPAC name is ethyl N-[[2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxymethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxymethyl]carbamate
PubChem CID169235984
Molecular FormulaC17H18Cl2N4O3S
Molecular Weight429.33 g/mol
Exact Mass428.05
IUPAC Nameethyl N-[[2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxymethyl]carbamate
SMILESCCOC(=O)NCOc1nc(SCc2c(Cl)cncc2Cl)nc2c1CCC2
InChIInChI=1S/C17H18Cl2N4O3S/c1-2-25-17(24)21-9-26-15-10-4-3-5-14(10)22-16(23-15)27-8-11-12(18)6-20-7-13(11)19/h6-7H,2-5,8-9H2,1H3,(H,21,24)
InChIKeyMTOUYRUZMCMWBE-UHFFFAOYSA-N
XLogP4.04
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.33
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[[2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxymethyl]carbamate?
The IUPAC name of ethyl N-[[2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxymethyl]carbamate (CID 169235984) is ethyl N-[[2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxymethyl]carbamate.
What is the SMILES notation for ethyl N-[[2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxymethyl]carbamate?
The canonical SMILES for ethyl N-[[2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxymethyl]carbamate is CCOC(=O)NCOc1nc(SCc2c(Cl)cncc2Cl)nc2c1CCC2.
What is the InChIKey of ethyl N-[[2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxymethyl]carbamate?
The InChIKey is MTOUYRUZMCMWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N4O3S/c1-2-25-17(24)21-9-26-15-10-4-3-5-14(10)22-16(23-15)27-8-11-12(18)6-20-7-13(11)19/h6-7H,2-5,8-9H2,1H3,(H,21,24).
What are the key properties of ethyl N-[[2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxymethyl]carbamate?
ethyl N-[[2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxymethyl]carbamate has a molecular weight of 429.33 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[2-[(3,5-dichloro-4-pyridinyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxymethyl]carbamate is sourced from PubChem (CID 169235984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).