6-[4-amino-3-(methyliminomethyl)phenyl]-8-[4-(1,1-difluoroethoxy)phenyl]-2-(ethylamino)pyrido[4,3-d]pyrimidin-7-one

C25H24F2N6O2 — CID 139552360

IUPAC6-[4-amino-3-(methyliminomethyl)phenyl]-8-[4-(1,1-difluoroethoxy)phenyl]-2-(ethylamino)pyrido[4,3-d]pyrimidin-7-one
SMILESCCNc1ncc2cn(-c3ccc(N)c(/C=N/C)c3)c(=O)c(-c3ccc(OC(C)(F)F)cc3)c2n1
InChIInChI=1S/C25H24F2N6O2/c1-4-30-24-31-13-17-14-33(18-7-10-20(28)16(11-18)12-29-3)23(34)21(22(17)32-24)15-5-8-19(9-6-15)35-25(2,26)27/h5-14H,4,28H2,1-3H3,(H,30,32)/b29-12+
InChIKeyBYCWJIXGFULHJP-XKJRVUDJSA-N
MW478.50 g/mol
LogP4.50
Rot. Bonds7

About 6-[4-amino-3-(methyliminomethyl)phenyl]-8-[4-(1,1-difluoroethoxy)phenyl]-2-(ethylamino)pyrido[4,3-d]pyrimidin-7-one

6-[4-amino-3-(methyliminomethyl)phenyl]-8-[4-(1,1-difluoroethoxy)phenyl]-2-(ethylamino)pyrido[4,3-d]pyrimidin-7-one (PubChem CID 139552360) has the molecular formula C25H24F2N6O2 and a molecular weight of 478.50 g/mol. Its IUPAC name is 6-[4-amino-3-(methyliminomethyl)phenyl]-8-[4-(1,1-difluoroethoxy)phenyl]-2-(ethylamino)pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[4-amino-3-(methyliminomethyl)phenyl]-8-[4-(1,1-difluoroethoxy)phenyl]-2-(ethylamino)pyrido[4,3-d]pyrimidin-7-one
PubChem CID139552360
Molecular FormulaC25H24F2N6O2
Molecular Weight478.50 g/mol
Exact Mass478.19
IUPAC Name6-[4-amino-3-(methyliminomethyl)phenyl]-8-[4-(1,1-difluoroethoxy)phenyl]-2-(ethylamino)pyrido[4,3-d]pyrimidin-7-one
SMILESCCNc1ncc2cn(-c3ccc(N)c(/C=N/C)c3)c(=O)c(-c3ccc(OC(C)(F)F)cc3)c2n1
InChIInChI=1S/C25H24F2N6O2/c1-4-30-24-31-13-17-14-33(18-7-10-20(28)16(11-18)12-29-3)23(34)21(22(17)32-24)15-5-8-19(9-6-15)35-25(2,26)27/h5-14H,4,28H2,1-3H3,(H,30,32)/b29-12+
InChIKeyBYCWJIXGFULHJP-XKJRVUDJSA-N
XLogP4.50
TPSA107.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-amino-3-(methyliminomethyl)phenyl]-8-[4-(1,1-difluoroethoxy)phenyl]-2-(ethylamino)pyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 6-[4-amino-3-(methyliminomethyl)phenyl]-8-[4-(1,1-difluoroethoxy)phenyl]-2-(ethylamino)pyrido[4,3-d]pyrimidin-7-one (CID 139552360) is 6-[4-amino-3-(methyliminomethyl)phenyl]-8-[4-(1,1-difluoroethoxy)phenyl]-2-(ethylamino)pyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-[4-amino-3-(methyliminomethyl)phenyl]-8-[4-(1,1-difluoroethoxy)phenyl]-2-(ethylamino)pyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 6-[4-amino-3-(methyliminomethyl)phenyl]-8-[4-(1,1-difluoroethoxy)phenyl]-2-(ethylamino)pyrido[4,3-d]pyrimidin-7-one is CCNc1ncc2cn(-c3ccc(N)c(/C=N/C)c3)c(=O)c(-c3ccc(OC(C)(F)F)cc3)c2n1.
What is the InChIKey of 6-[4-amino-3-(methyliminomethyl)phenyl]-8-[4-(1,1-difluoroethoxy)phenyl]-2-(ethylamino)pyrido[4,3-d]pyrimidin-7-one?
The InChIKey is BYCWJIXGFULHJP-XKJRVUDJSA-N. The full InChI is InChI=1S/C25H24F2N6O2/c1-4-30-24-31-13-17-14-33(18-7-10-20(28)16(11-18)12-29-3)23(34)21(22(17)32-24)15-5-8-19(9-6-15)35-25(2,26)27/h5-14H,4,28H2,1-3H3,(H,30,32)/b29-12+.
What are the key properties of 6-[4-amino-3-(methyliminomethyl)phenyl]-8-[4-(1,1-difluoroethoxy)phenyl]-2-(ethylamino)pyrido[4,3-d]pyrimidin-7-one?
6-[4-amino-3-(methyliminomethyl)phenyl]-8-[4-(1,1-difluoroethoxy)phenyl]-2-(ethylamino)pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 478.50 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-amino-3-(methyliminomethyl)phenyl]-8-[4-(1,1-difluoroethoxy)phenyl]-2-(ethylamino)pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 139552360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).