4,5-dimethyl-2-[6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]-3-pyridinyl]-1H-pyrimidin-6-one

C20H19F3N4O2 — CID 137274914

IUPAC4,5-dimethyl-2-[6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]-3-pyridinyl]-1H-pyrimidin-6-one
SMILESCc1nc(-c2ccc(NCCc3ccc(OC(F)(F)F)cc3)nc2)[nH]c(=O)c1C
InChIInChI=1S/C20H19F3N4O2/c1-12-13(2)26-18(27-19(12)28)15-5-8-17(25-11-15)24-10-9-14-3-6-16(7-4-14)29-20(21,22)23/h3-8,11H,9-10H2,1-2H3,(H,24,25)(H,26,27,28)
InChIKeyJBUCGCBNDNFVQY-UHFFFAOYSA-N
MW404.39 g/mol
LogP4.00
Rot. Bonds6

About 4,5-dimethyl-2-[6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]-3-pyridinyl]-1H-pyrimidin-6-one

4,5-dimethyl-2-[6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]-3-pyridinyl]-1H-pyrimidin-6-one (PubChem CID 137274914) has the molecular formula C20H19F3N4O2 and a molecular weight of 404.39 g/mol. Its IUPAC name is 4,5-dimethyl-2-[6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]-3-pyridinyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4,5-dimethyl-2-[6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]-3-pyridinyl]-1H-pyrimidin-6-one
PubChem CID137274914
Molecular FormulaC20H19F3N4O2
Molecular Weight404.39 g/mol
Exact Mass404.15
IUPAC Name4,5-dimethyl-2-[6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]-3-pyridinyl]-1H-pyrimidin-6-one
SMILESCc1nc(-c2ccc(NCCc3ccc(OC(F)(F)F)cc3)nc2)[nH]c(=O)c1C
InChIInChI=1S/C20H19F3N4O2/c1-12-13(2)26-18(27-19(12)28)15-5-8-17(25-11-15)24-10-9-14-3-6-16(7-4-14)29-20(21,22)23/h3-8,11H,9-10H2,1-2H3,(H,24,25)(H,26,27,28)
InChIKeyJBUCGCBNDNFVQY-UHFFFAOYSA-N
XLogP4.00
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-[6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]-3-pyridinyl]-1H-pyrimidin-6-one?
The IUPAC name of 4,5-dimethyl-2-[6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]-3-pyridinyl]-1H-pyrimidin-6-one (CID 137274914) is 4,5-dimethyl-2-[6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]-3-pyridinyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4,5-dimethyl-2-[6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]-3-pyridinyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4,5-dimethyl-2-[6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]-3-pyridinyl]-1H-pyrimidin-6-one is Cc1nc(-c2ccc(NCCc3ccc(OC(F)(F)F)cc3)nc2)[nH]c(=O)c1C.
What is the InChIKey of 4,5-dimethyl-2-[6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]-3-pyridinyl]-1H-pyrimidin-6-one?
The InChIKey is JBUCGCBNDNFVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O2/c1-12-13(2)26-18(27-19(12)28)15-5-8-17(25-11-15)24-10-9-14-3-6-16(7-4-14)29-20(21,22)23/h3-8,11H,9-10H2,1-2H3,(H,24,25)(H,26,27,28).
What are the key properties of 4,5-dimethyl-2-[6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]-3-pyridinyl]-1H-pyrimidin-6-one?
4,5-dimethyl-2-[6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]-3-pyridinyl]-1H-pyrimidin-6-one has a molecular weight of 404.39 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-[6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]-3-pyridinyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137274914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).