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

C14H12ClF2N3O — CID 58075322

IUPAC2-chloro-8-(3,4-difluorophenyl)-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine
SMILESCNc1nc(Cl)nc2c1COCC2c1ccc(F)c(F)c1
InChIInChI=1S/C14H12ClF2N3O/c1-18-13-9-6-21-5-8(12(9)19-14(15)20-13)7-2-3-10(16)11(17)4-7/h2-4,8H,5-6H2,1H3,(H,18,19,20)
InChIKeyLMDRMEMLOLCXBD-UHFFFAOYSA-N
MW311.72 g/mol
LogP3.11
Rot. Bonds2

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

2-chloro-8-(3,4-difluorophenyl)-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine (PubChem CID 58075322) has the molecular formula C14H12ClF2N3O and a molecular weight of 311.72 g/mol. Its IUPAC name is 2-chloro-8-(3,4-difluorophenyl)-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-8-(3,4-difluorophenyl)-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine
PubChem CID58075322
Molecular FormulaC14H12ClF2N3O
Molecular Weight311.72 g/mol
Exact Mass311.06
IUPAC Name2-chloro-8-(3,4-difluorophenyl)-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine
SMILESCNc1nc(Cl)nc2c1COCC2c1ccc(F)c(F)c1
InChIInChI=1S/C14H12ClF2N3O/c1-18-13-9-6-21-5-8(12(9)19-14(15)20-13)7-2-3-10(16)11(17)4-7/h2-4,8H,5-6H2,1H3,(H,18,19,20)
InChIKeyLMDRMEMLOLCXBD-UHFFFAOYSA-N
XLogP3.11
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.72
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-chloro-8-(3,4-difluorophenyl)-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-8-(3,4-difluorophenyl)-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine?
The IUPAC name of 2-chloro-8-(3,4-difluorophenyl)-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine (CID 58075322) is 2-chloro-8-(3,4-difluorophenyl)-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-8-(3,4-difluorophenyl)-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-8-(3,4-difluorophenyl)-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine is CNc1nc(Cl)nc2c1COCC2c1ccc(F)c(F)c1.
What is the InChIKey of 2-chloro-8-(3,4-difluorophenyl)-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine?
The InChIKey is LMDRMEMLOLCXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF2N3O/c1-18-13-9-6-21-5-8(12(9)19-14(15)20-13)7-2-3-10(16)11(17)4-7/h2-4,8H,5-6H2,1H3,(H,18,19,20).
What are the key properties of 2-chloro-8-(3,4-difluorophenyl)-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine?
2-chloro-8-(3,4-difluorophenyl)-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine has a molecular weight of 311.72 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-8-(3,4-difluorophenyl)-N-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 58075322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).