N-[2-(3,4-dimethoxyphenyl)ethyl]-4-morpholin-4-yl-2-(trifluoromethyl)pyrimidine-5-carboxamide

C20H23F3N4O4 — CID 142592637

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-4-morpholin-4-yl-2-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cnc(C(F)(F)F)nc2N2CCOCC2)cc1OC
InChIInChI=1S/C20H23F3N4O4/c1-29-15-4-3-13(11-16(15)30-2)5-6-24-18(28)14-12-25-19(20(21,22)23)26-17(14)27-7-9-31-10-8-27/h3-4,11-12H,5-10H2,1-2H3,(H,24,28)
InChIKeyIQUGKELBBZMTCV-UHFFFAOYSA-N
MW440.42 g/mol
LogP2.32
Rot. Bonds7

About N-[2-(3,4-dimethoxyphenyl)ethyl]-4-morpholin-4-yl-2-(trifluoromethyl)pyrimidine-5-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-morpholin-4-yl-2-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 142592637) has the molecular formula C20H23F3N4O4 and a molecular weight of 440.42 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-morpholin-4-yl-2-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-morpholin-4-yl-2-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID142592637
Molecular FormulaC20H23F3N4O4
Molecular Weight440.42 g/mol
Exact Mass440.17
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-morpholin-4-yl-2-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cnc(C(F)(F)F)nc2N2CCOCC2)cc1OC
InChIInChI=1S/C20H23F3N4O4/c1-29-15-4-3-13(11-16(15)30-2)5-6-24-18(28)14-12-25-19(20(21,22)23)26-17(14)27-7-9-31-10-8-27/h3-4,11-12H,5-10H2,1-2H3,(H,24,28)
InChIKeyIQUGKELBBZMTCV-UHFFFAOYSA-N
XLogP2.32
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-cyano-4-(cyclohexylamino)-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-5-carboxamide
CID 16108888
2-cyano-4-[(2,2-dimethylpropyl)amino]-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-5-carboxamide
CID 16108890
2-cyano-4-[(2,2-dimethylpropyl)amino]-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-5-carboxamide
CID 16108891
2-cyano-4-(cyclohexylamino)-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-5-carboxamide
CID 16108901
2-cyano-4-[(2,2-dimethylpropyl)amino]-N-(2-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}ethyl)pyrimidine-5-carboxamide
CID 16108905
2-cyano-4-[(2,2-dimethylpropyl)amino]-N-(2-{3-[2-(1H-imidazol-1-yl)ethoxy]-4-methoxyphenyl}ethyl)pyrimidine-5-carboxamide
CID 16108895
GPR183 antagonist-2
CID 169494480
N-cyclopropyl-4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 142592631
N-(3,4-dimethoxyphenyl)-4-morpholin-4-yl-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 142592633
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxamide
CID 142592640
4-(3,4-dimethoxyphenyl)-N-(2-morpholin-4-ylethyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 142592650
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide
CID 142592652

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-morpholin-4-yl-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-morpholin-4-yl-2-(trifluoromethyl)pyrimidine-5-carboxamide (CID 142592637) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-morpholin-4-yl-2-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-morpholin-4-yl-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-morpholin-4-yl-2-(trifluoromethyl)pyrimidine-5-carboxamide is COc1ccc(CCNC(=O)c2cnc(C(F)(F)F)nc2N2CCOCC2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-morpholin-4-yl-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is IQUGKELBBZMTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O4/c1-29-15-4-3-13(11-16(15)30-2)5-6-24-18(28)14-12-25-19(20(21,22)23)26-17(14)27-7-9-31-10-8-27/h3-4,11-12H,5-10H2,1-2H3,(H,24,28).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-morpholin-4-yl-2-(trifluoromethyl)pyrimidine-5-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-morpholin-4-yl-2-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 440.42 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-morpholin-4-yl-2-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 142592637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).