N-[2-(2,6-dichlorophenyl)ethyl]-2-ethylsulfanyl-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-amine

C17H19Cl2N3OS — CID 142062215

IUPACN-[2-(2,6-dichlorophenyl)ethyl]-2-ethylsulfanyl-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-amine
SMILESCCSc1nc2c(c(NCCc3c(Cl)cccc3Cl)n1)OCCC2
InChIInChI=1S/C17H19Cl2N3OS/c1-2-24-17-21-14-7-4-10-23-15(14)16(22-17)20-9-8-11-12(18)5-3-6-13(11)19/h3,5-6H,2,4,7-10H2,1H3,(H,20,21,22)
InChIKeyNKVLLHYSKHBADK-UHFFFAOYSA-N
MW384.33 g/mol
LogP4.88
Rot. Bonds6

About N-[2-(2,6-dichlorophenyl)ethyl]-2-ethylsulfanyl-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-amine

N-[2-(2,6-dichlorophenyl)ethyl]-2-ethylsulfanyl-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-amine (PubChem CID 142062215) has the molecular formula C17H19Cl2N3OS and a molecular weight of 384.33 g/mol. Its IUPAC name is N-[2-(2,6-dichlorophenyl)ethyl]-2-ethylsulfanyl-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(2,6-dichlorophenyl)ethyl]-2-ethylsulfanyl-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-amine
PubChem CID142062215
Molecular FormulaC17H19Cl2N3OS
Molecular Weight384.33 g/mol
Exact Mass383.06
IUPAC NameN-[2-(2,6-dichlorophenyl)ethyl]-2-ethylsulfanyl-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-amine
SMILESCCSc1nc2c(c(NCCc3c(Cl)cccc3Cl)n1)OCCC2
InChIInChI=1S/C17H19Cl2N3OS/c1-2-24-17-21-14-7-4-10-23-15(14)16(22-17)20-9-8-11-12(18)5-3-6-13(11)19/h3,5-6H,2,4,7-10H2,1H3,(H,20,21,22)
InChIKeyNKVLLHYSKHBADK-UHFFFAOYSA-N
XLogP4.88
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.33
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dichlorophenyl)ethyl]-2-ethylsulfanyl-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[2-(2,6-dichlorophenyl)ethyl]-2-ethylsulfanyl-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-amine (CID 142062215) is N-[2-(2,6-dichlorophenyl)ethyl]-2-ethylsulfanyl-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[2-(2,6-dichlorophenyl)ethyl]-2-ethylsulfanyl-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[2-(2,6-dichlorophenyl)ethyl]-2-ethylsulfanyl-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-amine is CCSc1nc2c(c(NCCc3c(Cl)cccc3Cl)n1)OCCC2.
What is the InChIKey of N-[2-(2,6-dichlorophenyl)ethyl]-2-ethylsulfanyl-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-amine?
The InChIKey is NKVLLHYSKHBADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N3OS/c1-2-24-17-21-14-7-4-10-23-15(14)16(22-17)20-9-8-11-12(18)5-3-6-13(11)19/h3,5-6H,2,4,7-10H2,1H3,(H,20,21,22).
What are the key properties of N-[2-(2,6-dichlorophenyl)ethyl]-2-ethylsulfanyl-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-amine?
N-[2-(2,6-dichlorophenyl)ethyl]-2-ethylsulfanyl-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-amine has a molecular weight of 384.33 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dichlorophenyl)ethyl]-2-ethylsulfanyl-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 142062215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).