3-(5-butan-2-yloxy-8-chloro-2-methoxy-4-methylpyrido[4,3-d]pyrimidin-7-yl)-2-chloro-5-methyl-4-(trifluoromethyl)aniline

C21H21Cl2F3N4O2 — CID 170595065

IUPAC3-(5-butan-2-yloxy-8-chloro-2-methoxy-4-methylpyrido[4,3-d]pyrimidin-7-yl)-2-chloro-5-methyl-4-(trifluoromethyl)aniline
SMILESCCC(C)Oc1nc(-c2c(Cl)c(N)cc(C)c2C(F)(F)F)c(Cl)c2nc(OC)nc(C)c12
InChIInChI=1S/C21H21Cl2F3N4O2/c1-6-9(3)32-19-12-10(4)28-20(31-5)30-17(12)16(23)18(29-19)13-14(21(24,25)26)8(2)7-11(27)15(13)22/h7,9H,6,27H2,1-5H3
InChIKeyFOUWHSFRIZPSQK-UHFFFAOYSA-N
MW489.33 g/mol
LogP6.40
Rot. Bonds5

About 3-(5-butan-2-yloxy-8-chloro-2-methoxy-4-methylpyrido[4,3-d]pyrimidin-7-yl)-2-chloro-5-methyl-4-(trifluoromethyl)aniline

3-(5-butan-2-yloxy-8-chloro-2-methoxy-4-methylpyrido[4,3-d]pyrimidin-7-yl)-2-chloro-5-methyl-4-(trifluoromethyl)aniline (PubChem CID 170595065) has the molecular formula C21H21Cl2F3N4O2 and a molecular weight of 489.33 g/mol. Its IUPAC name is 3-(5-butan-2-yloxy-8-chloro-2-methoxy-4-methylpyrido[4,3-d]pyrimidin-7-yl)-2-chloro-5-methyl-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-(5-butan-2-yloxy-8-chloro-2-methoxy-4-methylpyrido[4,3-d]pyrimidin-7-yl)-2-chloro-5-methyl-4-(trifluoromethyl)aniline
PubChem CID170595065
Molecular FormulaC21H21Cl2F3N4O2
Molecular Weight489.33 g/mol
Exact Mass488.10
IUPAC Name3-(5-butan-2-yloxy-8-chloro-2-methoxy-4-methylpyrido[4,3-d]pyrimidin-7-yl)-2-chloro-5-methyl-4-(trifluoromethyl)aniline
SMILESCCC(C)Oc1nc(-c2c(Cl)c(N)cc(C)c2C(F)(F)F)c(Cl)c2nc(OC)nc(C)c12
InChIInChI=1S/C21H21Cl2F3N4O2/c1-6-9(3)32-19-12-10(4)28-20(31-5)30-17(12)16(23)18(29-19)13-14(21(24,25)26)8(2)7-11(27)15(13)22/h7,9H,6,27H2,1-5H3
InChIKeyFOUWHSFRIZPSQK-UHFFFAOYSA-N
XLogP6.40
TPSA83.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.33
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-(5-butan-2-yloxy-8-chloro-2-methoxy-4-methylpyrido[4,3-d]pyrimidin-7-yl)-2-chloro-5-methyl-4-(trifluoromethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(5-butan-2-yloxy-8-chloro-2-methoxy-4-methylpyrido[4,3-d]pyrimidin-7-yl)-2-chloro-5-methyl-4-(trifluoromethyl)aniline?
The IUPAC name of 3-(5-butan-2-yloxy-8-chloro-2-methoxy-4-methylpyrido[4,3-d]pyrimidin-7-yl)-2-chloro-5-methyl-4-(trifluoromethyl)aniline (CID 170595065) is 3-(5-butan-2-yloxy-8-chloro-2-methoxy-4-methylpyrido[4,3-d]pyrimidin-7-yl)-2-chloro-5-methyl-4-(trifluoromethyl)aniline.
What is the SMILES notation for 3-(5-butan-2-yloxy-8-chloro-2-methoxy-4-methylpyrido[4,3-d]pyrimidin-7-yl)-2-chloro-5-methyl-4-(trifluoromethyl)aniline?
The canonical SMILES for 3-(5-butan-2-yloxy-8-chloro-2-methoxy-4-methylpyrido[4,3-d]pyrimidin-7-yl)-2-chloro-5-methyl-4-(trifluoromethyl)aniline is CCC(C)Oc1nc(-c2c(Cl)c(N)cc(C)c2C(F)(F)F)c(Cl)c2nc(OC)nc(C)c12.
What is the InChIKey of 3-(5-butan-2-yloxy-8-chloro-2-methoxy-4-methylpyrido[4,3-d]pyrimidin-7-yl)-2-chloro-5-methyl-4-(trifluoromethyl)aniline?
The InChIKey is FOUWHSFRIZPSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2F3N4O2/c1-6-9(3)32-19-12-10(4)28-20(31-5)30-17(12)16(23)18(29-19)13-14(21(24,25)26)8(2)7-11(27)15(13)22/h7,9H,6,27H2,1-5H3.
What are the key properties of 3-(5-butan-2-yloxy-8-chloro-2-methoxy-4-methylpyrido[4,3-d]pyrimidin-7-yl)-2-chloro-5-methyl-4-(trifluoromethyl)aniline?
3-(5-butan-2-yloxy-8-chloro-2-methoxy-4-methylpyrido[4,3-d]pyrimidin-7-yl)-2-chloro-5-methyl-4-(trifluoromethyl)aniline has a molecular weight of 489.33 g/mol, XLogP of 6.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-butan-2-yloxy-8-chloro-2-methoxy-4-methylpyrido[4,3-d]pyrimidin-7-yl)-2-chloro-5-methyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 170595065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).