2-[2-methoxy-5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carbaldehyde

C19H22F3N5O3 — CID 130384870

IUPAC2-[2-methoxy-5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carbaldehyde
SMILESCNc1nc(Nc2cc(OC)c(C3CN(C=O)CCO3)cc2C)ncc1C(F)(F)F
InChIInChI=1S/C19H22F3N5O3/c1-11-6-12(16-9-27(10-28)4-5-30-16)15(29-3)7-14(11)25-18-24-8-13(19(20,21)22)17(23-2)26-18/h6-8,10,16H,4-5,9H2,1-3H3,(H2,23,24,25,26)
InChIKeySNDHXSQRNLBHHK-UHFFFAOYSA-N
MW425.41 g/mol
LogP3.13
Rot. Bonds6

About 2-[2-methoxy-5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carbaldehyde

2-[2-methoxy-5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carbaldehyde (PubChem CID 130384870) has the molecular formula C19H22F3N5O3 and a molecular weight of 425.41 g/mol. Its IUPAC name is 2-[2-methoxy-5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carbaldehyde.

Molecular Properties

Compound Name2-[2-methoxy-5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carbaldehyde
PubChem CID130384870
Molecular FormulaC19H22F3N5O3
Molecular Weight425.41 g/mol
Exact Mass425.17
IUPAC Name2-[2-methoxy-5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carbaldehyde
SMILESCNc1nc(Nc2cc(OC)c(C3CN(C=O)CCO3)cc2C)ncc1C(F)(F)F
InChIInChI=1S/C19H22F3N5O3/c1-11-6-12(16-9-27(10-28)4-5-30-16)15(29-3)7-14(11)25-18-24-8-13(19(20,21)22)17(23-2)26-18/h6-8,10,16H,4-5,9H2,1-3H3,(H2,23,24,25,26)
InChIKeySNDHXSQRNLBHHK-UHFFFAOYSA-N
XLogP3.13
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 53.13
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-[2-chloro-5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carbaldehyde
CID 130384835
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-[5-ethoxy-4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluorophenyl]morpholine-4-carbaldehyde
CID 121248665
2-[4-[[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde
CID 121248655
2-[4-[ethyl-[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(fluoromethoxy)-2-methylphenyl]morpholine-4-carbaldehyde
CID 130384923
2-[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-difluorophenyl]morpholine-4-carbaldehyde
CID 130384913
2-[4-[[5-chloro-4-(ethylamino)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]morpholine-4-carbaldehyde
CID 121248727
2-[5-(fluoromethoxy)-2-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carbaldehyde
CID 130384892
2-N-(2-methoxy-5-methyl-4-pyridinyl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 118896267
2-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-(difluoromethoxy)phenyl]morpholine-4-carbaldehyde
CID 121248668

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carbaldehyde?
The IUPAC name of 2-[2-methoxy-5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carbaldehyde (CID 130384870) is 2-[2-methoxy-5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carbaldehyde.
What is the SMILES notation for 2-[2-methoxy-5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carbaldehyde?
The canonical SMILES for 2-[2-methoxy-5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carbaldehyde is CNc1nc(Nc2cc(OC)c(C3CN(C=O)CCO3)cc2C)ncc1C(F)(F)F.
What is the InChIKey of 2-[2-methoxy-5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carbaldehyde?
The InChIKey is SNDHXSQRNLBHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5O3/c1-11-6-12(16-9-27(10-28)4-5-30-16)15(29-3)7-14(11)25-18-24-8-13(19(20,21)22)17(23-2)26-18/h6-8,10,16H,4-5,9H2,1-3H3,(H2,23,24,25,26).
What are the key properties of 2-[2-methoxy-5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carbaldehyde?
2-[2-methoxy-5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carbaldehyde has a molecular weight of 425.41 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carbaldehyde is sourced from PubChem (CID 130384870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).