2-N-[4-chloro-2-(difluoromethoxy)phenyl]-8-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine

C19H20ClF2N5O2 — CID 90001045

IUPAC2-N-[4-chloro-2-(difluoromethoxy)phenyl]-8-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCOC(C)(C)CNc1nccc2cnc(Nc3ccc(Cl)cc3OC(F)F)nc12
InChIInChI=1S/C19H20ClF2N5O2/c1-19(2,28-3)10-25-16-15-11(6-7-23-16)9-24-18(27-15)26-13-5-4-12(20)8-14(13)29-17(21)22/h4-9,17H,10H2,1-3H3,(H,23,25)(H,24,26,27)
InChIKeyPYSDVSGTCRUDOD-UHFFFAOYSA-N
MW423.85 g/mol
LogP4.86
Rot. Bonds8

About 2-N-[4-chloro-2-(difluoromethoxy)phenyl]-8-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine

2-N-[4-chloro-2-(difluoromethoxy)phenyl]-8-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine (PubChem CID 90001045) has the molecular formula C19H20ClF2N5O2 and a molecular weight of 423.85 g/mol. Its IUPAC name is 2-N-[4-chloro-2-(difluoromethoxy)phenyl]-8-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine.

Molecular Properties

Compound Name2-N-[4-chloro-2-(difluoromethoxy)phenyl]-8-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine
PubChem CID90001045
Molecular FormulaC19H20ClF2N5O2
Molecular Weight423.85 g/mol
Exact Mass423.13
IUPAC Name2-N-[4-chloro-2-(difluoromethoxy)phenyl]-8-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCOC(C)(C)CNc1nccc2cnc(Nc3ccc(Cl)cc3OC(F)F)nc12
InChIInChI=1S/C19H20ClF2N5O2/c1-19(2,28-3)10-25-16-15-11(6-7-23-16)9-24-18(27-15)26-13-5-4-12(20)8-14(13)29-17(21)22/h4-9,17H,10H2,1-3H3,(H,23,25)(H,24,26,27)
InChIKeyPYSDVSGTCRUDOD-UHFFFAOYSA-N
XLogP4.86
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.85
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-chloro-2-(difluoromethoxy)phenyl]-8-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The IUPAC name of 2-N-[4-chloro-2-(difluoromethoxy)phenyl]-8-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine (CID 90001045) is 2-N-[4-chloro-2-(difluoromethoxy)phenyl]-8-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine.
What is the SMILES notation for 2-N-[4-chloro-2-(difluoromethoxy)phenyl]-8-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The canonical SMILES for 2-N-[4-chloro-2-(difluoromethoxy)phenyl]-8-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine is COC(C)(C)CNc1nccc2cnc(Nc3ccc(Cl)cc3OC(F)F)nc12.
What is the InChIKey of 2-N-[4-chloro-2-(difluoromethoxy)phenyl]-8-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The InChIKey is PYSDVSGTCRUDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF2N5O2/c1-19(2,28-3)10-25-16-15-11(6-7-23-16)9-24-18(27-15)26-13-5-4-12(20)8-14(13)29-17(21)22/h4-9,17H,10H2,1-3H3,(H,23,25)(H,24,26,27).
What are the key properties of 2-N-[4-chloro-2-(difluoromethoxy)phenyl]-8-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine?
2-N-[4-chloro-2-(difluoromethoxy)phenyl]-8-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine has a molecular weight of 423.85 g/mol, XLogP of 4.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-chloro-2-(difluoromethoxy)phenyl]-8-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine is sourced from PubChem (CID 90001045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).