5-[4-[(3,5-difluoro-4-methylsulfonylphenyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine

C20H21F2N5O2S — CID 11683469

IUPAC5-[4-[(3,5-difluoro-4-methylsulfonylphenyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1-c1ccc(NCc2cc(F)c(S(C)(=O)=O)c(F)c2)cc1
InChIInChI=1S/C20H21F2N5O2S/c1-3-16-17(19(23)27-20(24)26-16)12-4-6-13(7-5-12)25-10-11-8-14(21)18(15(22)9-11)30(2,28)29/h4-9,25H,3,10H2,1-2H3,(H4,23,24,26,27)
InChIKeyYFGOCVGEMQNGLD-UHFFFAOYSA-N
MW433.48 g/mol
LogP3.16
Rot. Bonds6

About 5-[4-[(3,5-difluoro-4-methylsulfonylphenyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine

5-[4-[(3,5-difluoro-4-methylsulfonylphenyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine (PubChem CID 11683469) has the molecular formula C20H21F2N5O2S and a molecular weight of 433.48 g/mol. Its IUPAC name is 5-[4-[(3,5-difluoro-4-methylsulfonylphenyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[4-[(3,5-difluoro-4-methylsulfonylphenyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine
PubChem CID11683469
Molecular FormulaC20H21F2N5O2S
Molecular Weight433.48 g/mol
Exact Mass433.14
IUPAC Name5-[4-[(3,5-difluoro-4-methylsulfonylphenyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1-c1ccc(NCc2cc(F)c(S(C)(=O)=O)c(F)c2)cc1
InChIInChI=1S/C20H21F2N5O2S/c1-3-16-17(19(23)27-20(24)26-16)12-4-6-13(7-5-12)25-10-11-8-14(21)18(15(22)9-11)30(2,28)29/h4-9,25H,3,10H2,1-2H3,(H4,23,24,26,27)
InChIKeyYFGOCVGEMQNGLD-UHFFFAOYSA-N
XLogP3.16
TPSA123.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3,5-difluoro-4-methylsulfonylphenyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine?
The IUPAC name of 5-[4-[(3,5-difluoro-4-methylsulfonylphenyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine (CID 11683469) is 5-[4-[(3,5-difluoro-4-methylsulfonylphenyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-[4-[(3,5-difluoro-4-methylsulfonylphenyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine?
The canonical SMILES for 5-[4-[(3,5-difluoro-4-methylsulfonylphenyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine is CCc1nc(N)nc(N)c1-c1ccc(NCc2cc(F)c(S(C)(=O)=O)c(F)c2)cc1.
What is the InChIKey of 5-[4-[(3,5-difluoro-4-methylsulfonylphenyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine?
The InChIKey is YFGOCVGEMQNGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5O2S/c1-3-16-17(19(23)27-20(24)26-16)12-4-6-13(7-5-12)25-10-11-8-14(21)18(15(22)9-11)30(2,28)29/h4-9,25H,3,10H2,1-2H3,(H4,23,24,26,27).
What are the key properties of 5-[4-[(3,5-difluoro-4-methylsulfonylphenyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine?
5-[4-[(3,5-difluoro-4-methylsulfonylphenyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine has a molecular weight of 433.48 g/mol, XLogP of 3.16, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3,5-difluoro-4-methylsulfonylphenyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine is sourced from PubChem (CID 11683469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).