N,4-bis(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide

C22H20F3N3O5 — CID 142592630

IUPACN,4-bis(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCOc1ccc(NC(=O)c2cnc(C(F)(F)F)nc2-c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C22H20F3N3O5/c1-30-15-7-5-12(9-17(15)32-3)19-14(11-26-21(28-19)22(23,24)25)20(29)27-13-6-8-16(31-2)18(10-13)33-4/h5-11H,1-4H3,(H,27,29)
InChIKeyWKJQIWSYDXRJIH-UHFFFAOYSA-N
MW463.41 g/mol
LogP4.45
Rot. Bonds7

About N,4-bis(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide

N,4-bis(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 142592630) has the molecular formula C22H20F3N3O5 and a molecular weight of 463.41 g/mol. Its IUPAC name is N,4-bis(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN,4-bis(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID142592630
Molecular FormulaC22H20F3N3O5
Molecular Weight463.41 g/mol
Exact Mass463.14
IUPAC NameN,4-bis(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCOc1ccc(NC(=O)c2cnc(C(F)(F)F)nc2-c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C22H20F3N3O5/c1-30-15-7-5-12(9-17(15)32-3)19-14(11-26-21(28-19)22(23,24)25)20(29)27-13-6-8-16(31-2)18(10-13)33-4/h5-11H,1-4H3,(H,27,29)
InChIKeyWKJQIWSYDXRJIH-UHFFFAOYSA-N
XLogP4.45
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.41
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Aurora Kinase Inhibitor II
CID 6610278
[4-(6,7-Dimethoxyquinazolin-4-yl)piperidin-1-yl]-[4-(trifluoromethyloxy)phenyl]methanone
CID 137333966
2-((2-acetamidopyridin-4-yl)methylamino)-N-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)benzamide
CID 44442396
N-(2-methylphenyl)-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 72724932
N-(2-Amino-phenyl)-4-{[4-(3,4-dimethoxy-phenyl)-pyrimidin-2-ylamino]-methyl}-benzamide
CID 10004160
2-(4-methoxyphenylamino)-4-trifluoromethyl-pyrimidine-5-carboxylic acid, N-benzylamide
CID 10250508
2-(3-methoxy-phenylamino)-4-trifluoromethyl-pyrimidine-5-carboxylic acid, N-benzylamide
CID 10453719
N-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)-2-((2-(methylamino)pyrimidin-4-yl)methylamino)benzamide
CID 11697289
4-(3-Benzamidoanilino)-6,7-dimethoxyquinazoline
CID 22732253
N-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)-2-((2-(dimethylamino)pyrimidin-4-yl)methylamino)benzamide
CID 44442401
N-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)-2-((2-(3-methoxypropylamino)pyridin-4-yl)methylamino)benzamide
CID 44442405
2-(3,4-dimethoxy-phenylamino)-9-iodo-5H,7H-benzo[b]pyrimido[4,5-d]azepin-6-one
CID 56946380

Frequently Asked Questions

What is the IUPAC name of N,4-bis(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of N,4-bis(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide (CID 142592630) is N,4-bis(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N,4-bis(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for N,4-bis(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide is COc1ccc(NC(=O)c2cnc(C(F)(F)F)nc2-c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of N,4-bis(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is WKJQIWSYDXRJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O5/c1-30-15-7-5-12(9-17(15)32-3)19-14(11-26-21(28-19)22(23,24)25)20(29)27-13-6-8-16(31-2)18(10-13)33-4/h5-11H,1-4H3,(H,27,29).
What are the key properties of N,4-bis(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide?
N,4-bis(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 463.41 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-bis(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 142592630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).