6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-N-(2,3,4-trifluorophenyl)pyrimidine-4-carboxamide

C21H17F3N4O — CID 109371692

IUPAC6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-N-(2,3,4-trifluorophenyl)pyrimidine-4-carboxamide
SMILESCc1nc(C(=O)Nc2ccc(F)c(F)c2F)cc(N2CCc3ccccc3C2)n1
InChIInChI=1S/C21H17F3N4O/c1-12-25-17(21(29)27-16-7-6-15(22)19(23)20(16)24)10-18(26-12)28-9-8-13-4-2-3-5-14(13)11-28/h2-7,10H,8-9,11H2,1H3,(H,27,29)
InChIKeyDIDULTCVUGBHCF-UHFFFAOYSA-N
MW398.39 g/mol
LogP4.02
Rot. Bonds3

About 6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-N-(2,3,4-trifluorophenyl)pyrimidine-4-carboxamide

6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-N-(2,3,4-trifluorophenyl)pyrimidine-4-carboxamide (PubChem CID 109371692) has the molecular formula C21H17F3N4O and a molecular weight of 398.39 g/mol. Its IUPAC name is 6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-N-(2,3,4-trifluorophenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-N-(2,3,4-trifluorophenyl)pyrimidine-4-carboxamide
PubChem CID109371692
Molecular FormulaC21H17F3N4O
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC Name6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-N-(2,3,4-trifluorophenyl)pyrimidine-4-carboxamide
SMILESCc1nc(C(=O)Nc2ccc(F)c(F)c2F)cc(N2CCc3ccccc3C2)n1
InChIInChI=1S/C21H17F3N4O/c1-12-25-17(21(29)27-16-7-6-15(22)19(23)20(16)24)10-18(26-12)28-9-8-13-4-2-3-5-14(13)11-28/h2-7,10H,8-9,11H2,1H3,(H,27,29)
InChIKeyDIDULTCVUGBHCF-UHFFFAOYSA-N
XLogP4.02
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-fluorophenyl)-2-methylpyrimidine-4-carboxamide
CID 109371683
6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109371649
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-ethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 109371660
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 109369657
6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide
CID 109371663
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-fluorophenyl)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109371631
6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-N-(1-phenylethyl)pyrimidine-4-carboxamide
CID 109369244
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,3,4-trifluorophenyl)benzamide
CID 75405981
6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109368619
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-fluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109330570
6-(2-fluoroanilino)-2-methyl-N-(2,3,4-trifluorophenyl)pyrimidine-4-carboxamide
CID 112849811
2-(6-chloro-2-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline
CID 62483560

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-N-(2,3,4-trifluorophenyl)pyrimidine-4-carboxamide?
The IUPAC name of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-N-(2,3,4-trifluorophenyl)pyrimidine-4-carboxamide (CID 109371692) is 6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-N-(2,3,4-trifluorophenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-N-(2,3,4-trifluorophenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-N-(2,3,4-trifluorophenyl)pyrimidine-4-carboxamide is Cc1nc(C(=O)Nc2ccc(F)c(F)c2F)cc(N2CCc3ccccc3C2)n1.
What is the InChIKey of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-N-(2,3,4-trifluorophenyl)pyrimidine-4-carboxamide?
The InChIKey is DIDULTCVUGBHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O/c1-12-25-17(21(29)27-16-7-6-15(22)19(23)20(16)24)10-18(26-12)28-9-8-13-4-2-3-5-14(13)11-28/h2-7,10H,8-9,11H2,1H3,(H,27,29).
What are the key properties of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-N-(2,3,4-trifluorophenyl)pyrimidine-4-carboxamide?
6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-N-(2,3,4-trifluorophenyl)pyrimidine-4-carboxamide has a molecular weight of 398.39 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-N-(2,3,4-trifluorophenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109371692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).