2-[4-[[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde

C17H20FN5O3 — CID 121248655

IUPAC2-[4-[[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde
SMILESCNc1nc(Nc2ccc(C3CN(C=O)CCO3)cc2OC)ncc1F
InChIInChI=1S/C17H20FN5O3/c1-19-16-12(18)8-20-17(22-16)21-13-4-3-11(7-14(13)25-2)15-9-23(10-24)5-6-26-15/h3-4,7-8,10,15H,5-6,9H2,1-2H3,(H2,19,20,21,22)
InChIKeyWTEDBXOLPMLVBO-UHFFFAOYSA-N
MW361.38 g/mol
LogP1.94
Rot. Bonds6

About 2-[4-[[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde

2-[4-[[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde (PubChem CID 121248655) has the molecular formula C17H20FN5O3 and a molecular weight of 361.38 g/mol. Its IUPAC name is 2-[4-[[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde.

Molecular Properties

Compound Name2-[4-[[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde
PubChem CID121248655
Molecular FormulaC17H20FN5O3
Molecular Weight361.38 g/mol
Exact Mass361.16
IUPAC Name2-[4-[[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde
SMILESCNc1nc(Nc2ccc(C3CN(C=O)CCO3)cc2OC)ncc1F
InChIInChI=1S/C17H20FN5O3/c1-19-16-12(18)8-20-17(22-16)21-13-4-3-11(7-14(13)25-2)15-9-23(10-24)5-6-26-15/h3-4,7-8,10,15H,5-6,9H2,1-2H3,(H2,19,20,21,22)
InChIKeyWTEDBXOLPMLVBO-UHFFFAOYSA-N
XLogP1.94
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]morpholine-4-carbaldehyde
CID 135359249
2-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-(difluoromethoxy)phenyl]morpholine-4-carbaldehyde
CID 121248668
2-[4-[[5-chloro-4-(propylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde
CID 121248693
2-[4-[[5-chloro-4-(2-methoxyethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde
CID 121248642
2-[4-[[5-chloro-4-(cyclobutylmethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde
CID 121248682
2-[4-[[5-chloro-4-(2-methoxyethoxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde
CID 135359213
2-[2-methoxy-5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carbaldehyde
CID 130384870
2-[4-[[5-chloro-4-(ethylamino)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]morpholine-4-carbaldehyde
CID 121248727
2-[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]morpholine-4-carbaldehyde
CID 130384848
2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]morpholine-4-carbaldehyde
CID 130384934
2-[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-2,5-dimethoxyphenyl]morpholine-4-carbaldehyde
CID 130384840
2-[2-chloro-5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carbaldehyde
CID 130384835

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde?
The IUPAC name of 2-[4-[[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde (CID 121248655) is 2-[4-[[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde.
What is the SMILES notation for 2-[4-[[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde?
The canonical SMILES for 2-[4-[[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde is CNc1nc(Nc2ccc(C3CN(C=O)CCO3)cc2OC)ncc1F.
What is the InChIKey of 2-[4-[[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde?
The InChIKey is WTEDBXOLPMLVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O3/c1-19-16-12(18)8-20-17(22-16)21-13-4-3-11(7-14(13)25-2)15-9-23(10-24)5-6-26-15/h3-4,7-8,10,15H,5-6,9H2,1-2H3,(H2,19,20,21,22).
What are the key properties of 2-[4-[[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde?
2-[4-[[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde has a molecular weight of 361.38 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde is sourced from PubChem (CID 121248655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).