3-[4-[2-(3-fluoroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidine-2-carbaldehyde

C20H18FN5O2 — CID 175239667

IUPAC3-[4-[2-(3-fluoroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidine-2-carbaldehyde
SMILESCC1COC(C=O)N1c1cc(-c2ccnc(Nc3cccc(F)c3)n2)ccn1
InChIInChI=1S/C20H18FN5O2/c1-13-12-28-19(11-27)26(13)18-9-14(5-7-22-18)17-6-8-23-20(25-17)24-16-4-2-3-15(21)10-16/h2-11,13,19H,12H2,1H3,(H,23,24,25)
InChIKeyBGEHCRHROLNOPX-UHFFFAOYSA-N
MW379.40 g/mol
LogP3.17
Rot. Bonds5

About 3-[4-[2-(3-fluoroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidine-2-carbaldehyde

3-[4-[2-(3-fluoroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidine-2-carbaldehyde (PubChem CID 175239667) has the molecular formula C20H18FN5O2 and a molecular weight of 379.40 g/mol. Its IUPAC name is 3-[4-[2-(3-fluoroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidine-2-carbaldehyde.

Molecular Properties

Compound Name3-[4-[2-(3-fluoroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidine-2-carbaldehyde
PubChem CID175239667
Molecular FormulaC20H18FN5O2
Molecular Weight379.40 g/mol
Exact Mass379.14
IUPAC Name3-[4-[2-(3-fluoroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidine-2-carbaldehyde
SMILESCC1COC(C=O)N1c1cc(-c2ccnc(Nc3cccc(F)c3)n2)ccn1
InChIInChI=1S/C20H18FN5O2/c1-13-12-28-19(11-27)26(13)18-9-14(5-7-22-18)17-6-8-23-20(25-17)24-16-4-2-3-15(21)10-16/h2-11,13,19H,12H2,1H3,(H,23,24,25)
InChIKeyBGEHCRHROLNOPX-UHFFFAOYSA-N
XLogP3.17
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide
CID 71458572
N-(3-fluorophenyl)-4-(6-methoxy-3-pyridinyl)pyrimidin-2-amine
CID 170970463
4-(2-morpholin-4-yl-4-pyridinyl)-N-phenylpyrimidin-2-amine
CID 71458570
N-(3-fluorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine
CID 112898966
N-(3-chlorophenyl)-4-[2-(3,4,5-trimethylpyrazol-1-yl)-4-pyridinyl]pyrimidin-2-amine
CID 11509378
4-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-N-(3-fluorophenyl)pyrimidin-2-amine
CID 10161321
6-[2-(3-fluoroanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one
CID 11744429
[(3S,3aR,6R,6aS)-3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-methoxyphenyl)carbamate
CID 11913118
sodium;4-(2-chloro-4-pyridinyl)-N-(3-methylphenyl)pyrimidin-2-amine;hydroxide
CID 23720657
4-[2-(3-fluoroanilino)-4-pyridinyl]-N-(2-methoxypropyl)pyrimidin-2-amine
CID 67388887
N-[3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2,2-dimethylpropanamide
CID 73140058
3-N-[4-(3-aminophenyl)pyrimidin-2-yl]benzene-1,3-diamine
CID 11492825

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(3-fluoroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidine-2-carbaldehyde?
The IUPAC name of 3-[4-[2-(3-fluoroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidine-2-carbaldehyde (CID 175239667) is 3-[4-[2-(3-fluoroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidine-2-carbaldehyde.
What is the SMILES notation for 3-[4-[2-(3-fluoroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidine-2-carbaldehyde?
The canonical SMILES for 3-[4-[2-(3-fluoroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidine-2-carbaldehyde is CC1COC(C=O)N1c1cc(-c2ccnc(Nc3cccc(F)c3)n2)ccn1.
What is the InChIKey of 3-[4-[2-(3-fluoroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidine-2-carbaldehyde?
The InChIKey is BGEHCRHROLNOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O2/c1-13-12-28-19(11-27)26(13)18-9-14(5-7-22-18)17-6-8-23-20(25-17)24-16-4-2-3-15(21)10-16/h2-11,13,19H,12H2,1H3,(H,23,24,25).
What are the key properties of 3-[4-[2-(3-fluoroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidine-2-carbaldehyde?
3-[4-[2-(3-fluoroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidine-2-carbaldehyde has a molecular weight of 379.40 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(3-fluoroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidine-2-carbaldehyde is sourced from PubChem (CID 175239667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).