6-bromo-3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione

C19H18BrF3N4O3 — CID 122527057

IUPAC6-bromo-3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione
SMILESCCCCn1c(=O)c2c(C(O)c3ccc(C(F)(F)F)nc3)c(Br)cnc2n(C)c1=O
InChIInChI=1S/C19H18BrF3N4O3/c1-3-4-7-27-17(29)14-13(11(20)9-25-16(14)26(2)18(27)30)15(28)10-5-6-12(24-8-10)19(21,22)23/h5-6,8-9,15,28H,3-4,7H2,1-2H3
InChIKeyCZNRDDXTWCEGND-UHFFFAOYSA-N
MW487.28 g/mol
LogP3.15
Rot. Bonds5

About 6-bromo-3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione

6-bromo-3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 122527057) has the molecular formula C19H18BrF3N4O3 and a molecular weight of 487.28 g/mol. Its IUPAC name is 6-bromo-3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-bromo-3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID122527057
Molecular FormulaC19H18BrF3N4O3
Molecular Weight487.28 g/mol
Exact Mass486.05
IUPAC Name6-bromo-3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione
SMILESCCCCn1c(=O)c2c(C(O)c3ccc(C(F)(F)F)nc3)c(Br)cnc2n(C)c1=O
InChIInChI=1S/C19H18BrF3N4O3/c1-3-4-7-27-17(29)14-13(11(20)9-25-16(14)26(2)18(27)30)15(28)10-5-6-12(24-8-10)19(21,22)23/h5-6,8-9,15,28H,3-4,7H2,1-2H3
InChIKeyCZNRDDXTWCEGND-UHFFFAOYSA-N
XLogP3.15
TPSA90.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.28
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 6-bromo-3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione (CID 122527057) is 6-bromo-3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-bromo-3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-bromo-3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione is CCCCn1c(=O)c2c(C(O)c3ccc(C(F)(F)F)nc3)c(Br)cnc2n(C)c1=O.
What is the InChIKey of 6-bromo-3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is CZNRDDXTWCEGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrF3N4O3/c1-3-4-7-27-17(29)14-13(11(20)9-25-16(14)26(2)18(27)30)15(28)10-5-6-12(24-8-10)19(21,22)23/h5-6,8-9,15,28H,3-4,7H2,1-2H3.
What are the key properties of 6-bromo-3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione?
6-bromo-3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 487.28 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-butyl-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 122527057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).