2-chloro-N-ethyl-8-(4-fluorophenyl)-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine

C16H17ClFN3O — CID 58075316

IUPAC2-chloro-N-ethyl-8-(4-fluorophenyl)-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine
SMILESCCN(C)c1nc(Cl)nc2c1COCC2c1ccc(F)cc1
InChIInChI=1S/C16H17ClFN3O/c1-3-21(2)15-13-9-22-8-12(14(13)19-16(17)20-15)10-4-6-11(18)7-5-10/h4-7,12H,3,8-9H2,1-2H3
InChIKeyPOSZMFBMOACAKT-UHFFFAOYSA-N
MW321.78 g/mol
LogP3.39
Rot. Bonds3

About 2-chloro-N-ethyl-8-(4-fluorophenyl)-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine

2-chloro-N-ethyl-8-(4-fluorophenyl)-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine (PubChem CID 58075316) has the molecular formula C16H17ClFN3O and a molecular weight of 321.78 g/mol. Its IUPAC name is 2-chloro-N-ethyl-8-(4-fluorophenyl)-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-ethyl-8-(4-fluorophenyl)-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine
PubChem CID58075316
Molecular FormulaC16H17ClFN3O
Molecular Weight321.78 g/mol
Exact Mass321.10
IUPAC Name2-chloro-N-ethyl-8-(4-fluorophenyl)-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine
SMILESCCN(C)c1nc(Cl)nc2c1COCC2c1ccc(F)cc1
InChIInChI=1S/C16H17ClFN3O/c1-3-21(2)15-13-9-22-8-12(14(13)19-16(17)20-15)10-4-6-11(18)7-5-10/h4-7,12H,3,8-9H2,1-2H3
InChIKeyPOSZMFBMOACAKT-UHFFFAOYSA-N
XLogP3.39
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.78
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-ethyl-8-(4-fluorophenyl)-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine?
The IUPAC name of 2-chloro-N-ethyl-8-(4-fluorophenyl)-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine (CID 58075316) is 2-chloro-N-ethyl-8-(4-fluorophenyl)-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-ethyl-8-(4-fluorophenyl)-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-ethyl-8-(4-fluorophenyl)-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine is CCN(C)c1nc(Cl)nc2c1COCC2c1ccc(F)cc1.
What is the InChIKey of 2-chloro-N-ethyl-8-(4-fluorophenyl)-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine?
The InChIKey is POSZMFBMOACAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN3O/c1-3-21(2)15-13-9-22-8-12(14(13)19-16(17)20-15)10-4-6-11(18)7-5-10/h4-7,12H,3,8-9H2,1-2H3.
What are the key properties of 2-chloro-N-ethyl-8-(4-fluorophenyl)-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine?
2-chloro-N-ethyl-8-(4-fluorophenyl)-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine has a molecular weight of 321.78 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-ethyl-8-(4-fluorophenyl)-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 58075316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).