5-chloro-4-[2-(2-hydroxyethylamino)-4-[2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one

C20H18ClF3N6O3 — CID 146447980

IUPAC5-chloro-4-[2-(2-hydroxyethylamino)-4-[2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2CCc3c(nc(NCCO)nc3Oc3ccccc3C(F)(F)F)C2)c1Cl
InChIInChI=1S/C20H18ClF3N6O3/c21-16-14(9-26-29-17(16)32)30-7-5-11-13(10-30)27-19(25-6-8-31)28-18(11)33-15-4-2-1-3-12(15)20(22,23)24/h1-4,9,31H,5-8,10H2,(H,29,32)(H,25,27,28)
InChIKeyBNOAVGKXVFLMJZ-UHFFFAOYSA-N
MW482.85 g/mol
LogP2.99
Rot. Bonds6

About 5-chloro-4-[2-(2-hydroxyethylamino)-4-[2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one

5-chloro-4-[2-(2-hydroxyethylamino)-4-[2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one (PubChem CID 146447980) has the molecular formula C20H18ClF3N6O3 and a molecular weight of 482.85 g/mol. Its IUPAC name is 5-chloro-4-[2-(2-hydroxyethylamino)-4-[2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[2-(2-hydroxyethylamino)-4-[2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one
PubChem CID146447980
Molecular FormulaC20H18ClF3N6O3
Molecular Weight482.85 g/mol
Exact Mass482.11
IUPAC Name5-chloro-4-[2-(2-hydroxyethylamino)-4-[2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2CCc3c(nc(NCCO)nc3Oc3ccccc3C(F)(F)F)C2)c1Cl
InChIInChI=1S/C20H18ClF3N6O3/c21-16-14(9-26-29-17(16)32)30-7-5-11-13(10-30)27-19(25-6-8-31)28-18(11)33-15-4-2-1-3-12(15)20(22,23)24/h1-4,9,31H,5-8,10H2,(H,29,32)(H,25,27,28)
InChIKeyBNOAVGKXVFLMJZ-UHFFFAOYSA-N
XLogP2.99
TPSA116.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.85
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-chloro-4-[2-(2-hydroxyethylamino)-4-[2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[2-(2-hydroxyethylamino)-4-[2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[2-(2-hydroxyethylamino)-4-[2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one (CID 146447980) is 5-chloro-4-[2-(2-hydroxyethylamino)-4-[2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[2-(2-hydroxyethylamino)-4-[2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[2-(2-hydroxyethylamino)-4-[2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one is O=c1[nH]ncc(N2CCc3c(nc(NCCO)nc3Oc3ccccc3C(F)(F)F)C2)c1Cl.
What is the InChIKey of 5-chloro-4-[2-(2-hydroxyethylamino)-4-[2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one?
The InChIKey is BNOAVGKXVFLMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N6O3/c21-16-14(9-26-29-17(16)32)30-7-5-11-13(10-30)27-19(25-6-8-31)28-18(11)33-15-4-2-1-3-12(15)20(22,23)24/h1-4,9,31H,5-8,10H2,(H,29,32)(H,25,27,28).
What are the key properties of 5-chloro-4-[2-(2-hydroxyethylamino)-4-[2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one?
5-chloro-4-[2-(2-hydroxyethylamino)-4-[2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one has a molecular weight of 482.85 g/mol, XLogP of 2.99, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[2-(2-hydroxyethylamino)-4-[2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 146447980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).