N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(furan-2-yl)-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-2-amine

C22H22N4O4 — CID 110219964

IUPACN-[1-(2,5-dimethoxyphenyl)ethyl]-4-(furan-2-yl)-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-2-amine
SMILESCOc1ccc(OC)c(C(C)Nc2ncc(-c3cc(C)no3)c(-c3ccco3)n2)c1
InChIInChI=1S/C22H22N4O4/c1-13-10-20(30-26-13)17-12-23-22(25-21(17)19-6-5-9-29-19)24-14(2)16-11-15(27-3)7-8-18(16)28-4/h5-12,14H,1-4H3,(H,23,24,25)
InChIKeyNOXSAPWKTXFEGW-UHFFFAOYSA-N
MW406.44 g/mol
LogP4.89
Rot. Bonds7

About N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(furan-2-yl)-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-2-amine

N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(furan-2-yl)-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-2-amine (PubChem CID 110219964) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(furan-2-yl)-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[1-(2,5-dimethoxyphenyl)ethyl]-4-(furan-2-yl)-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-2-amine
PubChem CID110219964
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC NameN-[1-(2,5-dimethoxyphenyl)ethyl]-4-(furan-2-yl)-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-2-amine
SMILESCOc1ccc(OC)c(C(C)Nc2ncc(-c3cc(C)no3)c(-c3ccco3)n2)c1
InChIInChI=1S/C22H22N4O4/c1-13-10-20(30-26-13)17-12-23-22(25-21(17)19-6-5-9-29-19)24-14(2)16-11-15(27-3)7-8-18(16)28-4/h5-12,14H,1-4H3,(H,23,24,25)
InChIKeyNOXSAPWKTXFEGW-UHFFFAOYSA-N
XLogP4.89
TPSA95.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-(furan-2-yl)-5-(3-methyl-1,2-oxazol-5-yl)-N-(1-pyridin-2-ylethyl)pyrimidin-2-amine
CID 110219966
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxamide
CID 55572070
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-(furan-2-yl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 18290500
5-(3-methyl-1,2-oxazol-5-yl)-N-(1-pyridin-3-ylethyl)-4-thiophen-2-ylpyrimidin-2-amine
CID 110214971
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-5-(furan-2-yl)-1,3-oxazole-4-carboxamide
CID 95351210
6-(furan-2-yl)-7-methoxy-N-propan-2-ylquinazolin-2-amine
CID 67061404
N-[1-(2,5-dimethoxyphenyl)ethyl]-5-(2-fluorophenyl)-1,2-oxazole-3-carboxamide
CID 55637870
N-[1-(2,5-dimethoxyphenyl)ethyl]thiadiazol-5-amine
CID 107649577
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-1-(3-methyl-1,2-oxazol-5-yl)methanesulfonamide
CID 95763275
5-(2-methoxy-3-propan-2-ylphenyl)-3-methyl-1,2-oxazole
CID 166023711
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 8646385
(1S)-1-(2,5-dimethoxyphenyl)-N-methylethanamine
CID 40516621

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(furan-2-yl)-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-2-amine?
The IUPAC name of N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(furan-2-yl)-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-2-amine (CID 110219964) is N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(furan-2-yl)-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(furan-2-yl)-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-2-amine?
The canonical SMILES for N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(furan-2-yl)-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-2-amine is COc1ccc(OC)c(C(C)Nc2ncc(-c3cc(C)no3)c(-c3ccco3)n2)c1.
What is the InChIKey of N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(furan-2-yl)-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-2-amine?
The InChIKey is NOXSAPWKTXFEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-13-10-20(30-26-13)17-12-23-22(25-21(17)19-6-5-9-29-19)24-14(2)16-11-15(27-3)7-8-18(16)28-4/h5-12,14H,1-4H3,(H,23,24,25).
What are the key properties of N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(furan-2-yl)-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-2-amine?
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(furan-2-yl)-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-2-amine has a molecular weight of 406.44 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(furan-2-yl)-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 110219964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).