4-N-ethyl-2-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-8-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine

C25H23F4N7O — CID 58075768

IUPAC4-N-ethyl-2-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-8-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine
SMILESCCNc1nc(Nc2ccc(-n3ncnc3C)c(F)c2)nc2c1COCC2c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H23F4N7O/c1-3-30-23-19-12-37-11-18(15-4-6-16(7-5-15)25(27,28)29)22(19)34-24(35-23)33-17-8-9-21(20(26)10-17)36-14(2)31-13-32-36/h4-10,13,18H,3,11-12H2,1-2H3,(H2,30,33,34,35)
InChIKeyHYHWWPGMCCCYQQ-UHFFFAOYSA-N
MW513.50 g/mol
LogP5.36
Rot. Bonds6

About 4-N-ethyl-2-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-8-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine

4-N-ethyl-2-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-8-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine (PubChem CID 58075768) has the molecular formula C25H23F4N7O and a molecular weight of 513.50 g/mol. Its IUPAC name is 4-N-ethyl-2-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-8-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-ethyl-2-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-8-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine
PubChem CID58075768
Molecular FormulaC25H23F4N7O
Molecular Weight513.50 g/mol
Exact Mass513.19
IUPAC Name4-N-ethyl-2-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-8-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine
SMILESCCNc1nc(Nc2ccc(-n3ncnc3C)c(F)c2)nc2c1COCC2c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H23F4N7O/c1-3-30-23-19-12-37-11-18(15-4-6-16(7-5-15)25(27,28)29)22(19)34-24(35-23)33-17-8-9-21(20(26)10-17)36-14(2)31-13-32-36/h4-10,13,18H,3,11-12H2,1-2H3,(H2,30,33,34,35)
InChIKeyHYHWWPGMCCCYQQ-UHFFFAOYSA-N
XLogP5.36
TPSA89.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.50
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-2-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-8-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-ethyl-2-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-8-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine (CID 58075768) is 4-N-ethyl-2-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-8-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-ethyl-2-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-8-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-ethyl-2-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-8-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine is CCNc1nc(Nc2ccc(-n3ncnc3C)c(F)c2)nc2c1COCC2c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-N-ethyl-2-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-8-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine?
The InChIKey is HYHWWPGMCCCYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N7O/c1-3-30-23-19-12-37-11-18(15-4-6-16(7-5-15)25(27,28)29)22(19)34-24(35-23)33-17-8-9-21(20(26)10-17)36-14(2)31-13-32-36/h4-10,13,18H,3,11-12H2,1-2H3,(H2,30,33,34,35).
What are the key properties of 4-N-ethyl-2-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-8-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine?
4-N-ethyl-2-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-8-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine has a molecular weight of 513.50 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-2-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-8-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 58075768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).