9-chloro-2-cyclopropyl-4-(3,4-dimethoxyphenyl)-2,3,3-trifluoro-7-methyl-4H-pyrido[1,2-a]pyrimidine

C20H20ClF3N2O2 — CID 69425126

IUPAC9-chloro-2-cyclopropyl-4-(3,4-dimethoxyphenyl)-2,3,3-trifluoro-7-methyl-4H-pyrido[1,2-a]pyrimidine
SMILESCOc1ccc(C2N3C=C(C)C=C(Cl)C3=NC(F)(C3CC3)C2(F)F)cc1OC
InChIInChI=1S/C20H20ClF3N2O2/c1-11-8-14(21)18-25-20(24,13-5-6-13)19(22,23)17(26(18)10-11)12-4-7-15(27-2)16(9-12)28-3/h4,7-10,13,17H,5-6H2,1-3H3
InChIKeyGBOVXSVNOMNNCC-UHFFFAOYSA-N
MW412.84 g/mol
LogP5.21
Rot. Bonds4

About 9-chloro-2-cyclopropyl-4-(3,4-dimethoxyphenyl)-2,3,3-trifluoro-7-methyl-4H-pyrido[1,2-a]pyrimidine

9-chloro-2-cyclopropyl-4-(3,4-dimethoxyphenyl)-2,3,3-trifluoro-7-methyl-4H-pyrido[1,2-a]pyrimidine (PubChem CID 69425126) has the molecular formula C20H20ClF3N2O2 and a molecular weight of 412.84 g/mol. Its IUPAC name is 9-chloro-2-cyclopropyl-4-(3,4-dimethoxyphenyl)-2,3,3-trifluoro-7-methyl-4H-pyrido[1,2-a]pyrimidine.

Molecular Properties

Compound Name9-chloro-2-cyclopropyl-4-(3,4-dimethoxyphenyl)-2,3,3-trifluoro-7-methyl-4H-pyrido[1,2-a]pyrimidine
PubChem CID69425126
Molecular FormulaC20H20ClF3N2O2
Molecular Weight412.84 g/mol
Exact Mass412.12
IUPAC Name9-chloro-2-cyclopropyl-4-(3,4-dimethoxyphenyl)-2,3,3-trifluoro-7-methyl-4H-pyrido[1,2-a]pyrimidine
SMILESCOc1ccc(C2N3C=C(C)C=C(Cl)C3=NC(F)(C3CC3)C2(F)F)cc1OC
InChIInChI=1S/C20H20ClF3N2O2/c1-11-8-14(21)18-25-20(24,13-5-6-13)19(22,23)17(26(18)10-11)12-4-7-15(27-2)16(9-12)28-3/h4,7-10,13,17H,5-6H2,1-3H3
InChIKeyGBOVXSVNOMNNCC-UHFFFAOYSA-N
XLogP5.21
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.84
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-2-cyclopropyl-4-(3,4-dimethoxyphenyl)-2,3,3-trifluoro-7-methyl-4H-pyrido[1,2-a]pyrimidine?
The IUPAC name of 9-chloro-2-cyclopropyl-4-(3,4-dimethoxyphenyl)-2,3,3-trifluoro-7-methyl-4H-pyrido[1,2-a]pyrimidine (CID 69425126) is 9-chloro-2-cyclopropyl-4-(3,4-dimethoxyphenyl)-2,3,3-trifluoro-7-methyl-4H-pyrido[1,2-a]pyrimidine.
What is the SMILES notation for 9-chloro-2-cyclopropyl-4-(3,4-dimethoxyphenyl)-2,3,3-trifluoro-7-methyl-4H-pyrido[1,2-a]pyrimidine?
The canonical SMILES for 9-chloro-2-cyclopropyl-4-(3,4-dimethoxyphenyl)-2,3,3-trifluoro-7-methyl-4H-pyrido[1,2-a]pyrimidine is COc1ccc(C2N3C=C(C)C=C(Cl)C3=NC(F)(C3CC3)C2(F)F)cc1OC.
What is the InChIKey of 9-chloro-2-cyclopropyl-4-(3,4-dimethoxyphenyl)-2,3,3-trifluoro-7-methyl-4H-pyrido[1,2-a]pyrimidine?
The InChIKey is GBOVXSVNOMNNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N2O2/c1-11-8-14(21)18-25-20(24,13-5-6-13)19(22,23)17(26(18)10-11)12-4-7-15(27-2)16(9-12)28-3/h4,7-10,13,17H,5-6H2,1-3H3.
What are the key properties of 9-chloro-2-cyclopropyl-4-(3,4-dimethoxyphenyl)-2,3,3-trifluoro-7-methyl-4H-pyrido[1,2-a]pyrimidine?
9-chloro-2-cyclopropyl-4-(3,4-dimethoxyphenyl)-2,3,3-trifluoro-7-methyl-4H-pyrido[1,2-a]pyrimidine has a molecular weight of 412.84 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2-cyclopropyl-4-(3,4-dimethoxyphenyl)-2,3,3-trifluoro-7-methyl-4H-pyrido[1,2-a]pyrimidine is sourced from PubChem (CID 69425126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).