4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-6-(furan-2-yl)-2-(2-methylpropylamino)pyrimidine-5-carboxylic acid

C22H24F2N4O3 — CID 167544839

IUPAC4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-6-(furan-2-yl)-2-(2-methylpropylamino)pyrimidine-5-carboxylic acid
SMILESCC(C)CNc1nc(NCc2cccc(C(C)(F)F)c2)c(C(=O)O)c(-c2ccco2)n1
InChIInChI=1S/C22H24F2N4O3/c1-13(2)11-26-21-27-18(16-8-5-9-31-16)17(20(29)30)19(28-21)25-12-14-6-4-7-15(10-14)22(3,23)24/h4-10,13H,11-12H2,1-3H3,(H,29,30)(H2,25,26,27,28)
InChIKeyBQRMXNWWXBFTEP-UHFFFAOYSA-N
MW430.46 g/mol
LogP5.23
Rot. Bonds9

About 4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-6-(furan-2-yl)-2-(2-methylpropylamino)pyrimidine-5-carboxylic acid

4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-6-(furan-2-yl)-2-(2-methylpropylamino)pyrimidine-5-carboxylic acid (PubChem CID 167544839) has the molecular formula C22H24F2N4O3 and a molecular weight of 430.46 g/mol. Its IUPAC name is 4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-6-(furan-2-yl)-2-(2-methylpropylamino)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-6-(furan-2-yl)-2-(2-methylpropylamino)pyrimidine-5-carboxylic acid
PubChem CID167544839
Molecular FormulaC22H24F2N4O3
Molecular Weight430.46 g/mol
Exact Mass430.18
IUPAC Name4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-6-(furan-2-yl)-2-(2-methylpropylamino)pyrimidine-5-carboxylic acid
SMILESCC(C)CNc1nc(NCc2cccc(C(C)(F)F)c2)c(C(=O)O)c(-c2ccco2)n1
InChIInChI=1S/C22H24F2N4O3/c1-13(2)11-26-21-27-18(16-8-5-9-31-16)17(20(29)30)19(28-21)25-12-14-6-4-7-15(10-14)22(3,23)24/h4-10,13H,11-12H2,1-3H3,(H,29,30)(H2,25,26,27,28)
InChIKeyBQRMXNWWXBFTEP-UHFFFAOYSA-N
XLogP5.23
TPSA100.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.46
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-azaspiro[3.3]heptan-2-yl)-4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-6-(furan-2-yl)pyrimidine-5-carboxylic acid
CID 167564381
ethyl 2-(2-azaspiro[3.3]heptan-2-yl)-4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-6-(furan-2-yl)pyrimidine-5-carboxylate
CID 167578957
2-(furan-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]quinoline-4-carboxamide
CID 42749451
N-[[3-(1,1-difluoroethyl)phenyl]methyl]propan-2-amine
CID 116992438
4-N-(2,3-dihydro-1-benzofuran-6-ylmethyl)-6-(furan-2-yl)-2-N-methylpyrimidine-2,4,5-triamine
CID 142152965
2-[(3-fluorophenyl)methylamino]-4,6-dimethylpyridine-3-carboxylic acid
CID 61003365
(4-tert-butylphenyl)-[5-[(3-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone
CID 23612807
2-chloro-N-[[3-(1,1-difluoroethyl)phenyl]methyl]-5-ethyl-6-(5-methylhexyl)pyrimidin-4-amine
CID 155687725
N-(2-methylpropyl)-2-[[3-(trifluoromethyl)phenyl]methylamino]propanamide
CID 43087745
2,2-difluoro-2-[3-(2-methylpropyl)phenyl]acetic acid
CID 116545513
N-[(3-fluorophenyl)methyl]-2,3-bis(furan-2-yl)quinoxaline-6-carboxamide
CID 54583242
2-amino-N-[[3-(1,1-difluoroethyl)phenyl]methyl]-1,3-oxazole-5-carboxamide
CID 166387550

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-6-(furan-2-yl)-2-(2-methylpropylamino)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-6-(furan-2-yl)-2-(2-methylpropylamino)pyrimidine-5-carboxylic acid (CID 167544839) is 4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-6-(furan-2-yl)-2-(2-methylpropylamino)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-6-(furan-2-yl)-2-(2-methylpropylamino)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-6-(furan-2-yl)-2-(2-methylpropylamino)pyrimidine-5-carboxylic acid is CC(C)CNc1nc(NCc2cccc(C(C)(F)F)c2)c(C(=O)O)c(-c2ccco2)n1.
What is the InChIKey of 4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-6-(furan-2-yl)-2-(2-methylpropylamino)pyrimidine-5-carboxylic acid?
The InChIKey is BQRMXNWWXBFTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O3/c1-13(2)11-26-21-27-18(16-8-5-9-31-16)17(20(29)30)19(28-21)25-12-14-6-4-7-15(10-14)22(3,23)24/h4-10,13H,11-12H2,1-3H3,(H,29,30)(H2,25,26,27,28).
What are the key properties of 4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-6-(furan-2-yl)-2-(2-methylpropylamino)pyrimidine-5-carboxylic acid?
4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-6-(furan-2-yl)-2-(2-methylpropylamino)pyrimidine-5-carboxylic acid has a molecular weight of 430.46 g/mol, XLogP of 5.23, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-6-(furan-2-yl)-2-(2-methylpropylamino)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 167544839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).