2-[4-[[5-chloro-4-(ethylamino)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]morpholine-4-carbaldehyde

C18H21ClFN5O3 — CID 121248727

IUPAC2-[4-[[5-chloro-4-(ethylamino)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]morpholine-4-carbaldehyde
SMILESCCNc1nc(Nc2cc(F)c(C3CN(C=O)CCO3)cc2OC)ncc1Cl
InChIInChI=1S/C18H21ClFN5O3/c1-3-21-17-12(19)8-22-18(24-17)23-14-7-13(20)11(6-15(14)27-2)16-9-25(10-26)4-5-28-16/h6-8,10,16H,3-5,9H2,1-2H3,(H2,21,22,23,24)
InChIKeyBONMAKGPIFFOEC-UHFFFAOYSA-N
MW409.85 g/mol
LogP2.98
Rot. Bonds7

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

2-[4-[[5-chloro-4-(ethylamino)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]morpholine-4-carbaldehyde (PubChem CID 121248727) has the molecular formula C18H21ClFN5O3 and a molecular weight of 409.85 g/mol. Its IUPAC name is 2-[4-[[5-chloro-4-(ethylamino)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]morpholine-4-carbaldehyde.

Molecular Properties

Compound Name2-[4-[[5-chloro-4-(ethylamino)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]morpholine-4-carbaldehyde
PubChem CID121248727
Molecular FormulaC18H21ClFN5O3
Molecular Weight409.85 g/mol
Exact Mass409.13
IUPAC Name2-[4-[[5-chloro-4-(ethylamino)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]morpholine-4-carbaldehyde
SMILESCCNc1nc(Nc2cc(F)c(C3CN(C=O)CCO3)cc2OC)ncc1Cl
InChIInChI=1S/C18H21ClFN5O3/c1-3-21-17-12(19)8-22-18(24-17)23-14-7-13(20)11(6-15(14)27-2)16-9-25(10-26)4-5-28-16/h6-8,10,16H,3-5,9H2,1-2H3,(H2,21,22,23,24)
InChIKeyBONMAKGPIFFOEC-UHFFFAOYSA-N
XLogP2.98
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.85
LogP ≤ 52.98
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-[5-ethoxy-4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluorophenyl]morpholine-4-carbaldehyde
CID 121248665
2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]morpholine-4-carbaldehyde
CID 130384934
2-[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]morpholine-4-carbaldehyde
CID 130384848
2-[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-2,5-dimethoxyphenyl]morpholine-4-carbaldehyde
CID 130384840
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-fluoro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde
CID 121248655
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-(2-methoxyethoxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde
CID 135359213
2-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-(difluoromethoxy)phenyl]morpholine-4-carbaldehyde
CID 121248668
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-chloro-4-(ethylamino)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]morpholine-4-carbaldehyde?
The IUPAC name of 2-[4-[[5-chloro-4-(ethylamino)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]morpholine-4-carbaldehyde (CID 121248727) is 2-[4-[[5-chloro-4-(ethylamino)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]morpholine-4-carbaldehyde.
What is the SMILES notation for 2-[4-[[5-chloro-4-(ethylamino)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]morpholine-4-carbaldehyde?
The canonical SMILES for 2-[4-[[5-chloro-4-(ethylamino)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]morpholine-4-carbaldehyde is CCNc1nc(Nc2cc(F)c(C3CN(C=O)CCO3)cc2OC)ncc1Cl.
What is the InChIKey of 2-[4-[[5-chloro-4-(ethylamino)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]morpholine-4-carbaldehyde?
The InChIKey is BONMAKGPIFFOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN5O3/c1-3-21-17-12(19)8-22-18(24-17)23-14-7-13(20)11(6-15(14)27-2)16-9-25(10-26)4-5-28-16/h6-8,10,16H,3-5,9H2,1-2H3,(H2,21,22,23,24).
What are the key properties of 2-[4-[[5-chloro-4-(ethylamino)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]morpholine-4-carbaldehyde?
2-[4-[[5-chloro-4-(ethylamino)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]morpholine-4-carbaldehyde has a molecular weight of 409.85 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-chloro-4-(ethylamino)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]morpholine-4-carbaldehyde is sourced from PubChem (CID 121248727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).