2-[4-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]morpholine-4-carbaldehyde

C17H19BrN4O4 — CID 135359249

IUPAC2-[4-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]morpholine-4-carbaldehyde
SMILESCOc1cc(C2CN(C=O)CCO2)ccc1Nc1ncc(Br)c(OC)n1
InChIInChI=1S/C17H19BrN4O4/c1-24-14-7-11(15-9-22(10-23)5-6-26-15)3-4-13(14)20-17-19-8-12(18)16(21-17)25-2/h3-4,7-8,10,15H,5-6,9H2,1-2H3,(H,19,20,21)
InChIKeyUABCBHWVKIXQNQ-UHFFFAOYSA-N
MW423.27 g/mol
LogP2.53
Rot. Bonds6

About 2-[4-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]morpholine-4-carbaldehyde

2-[4-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]morpholine-4-carbaldehyde (PubChem CID 135359249) has the molecular formula C17H19BrN4O4 and a molecular weight of 423.27 g/mol. Its IUPAC name is 2-[4-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]morpholine-4-carbaldehyde.

Molecular Properties

Compound Name2-[4-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]morpholine-4-carbaldehyde
PubChem CID135359249
Molecular FormulaC17H19BrN4O4
Molecular Weight423.27 g/mol
Exact Mass422.06
IUPAC Name2-[4-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]morpholine-4-carbaldehyde
SMILESCOc1cc(C2CN(C=O)CCO2)ccc1Nc1ncc(Br)c(OC)n1
InChIInChI=1S/C17H19BrN4O4/c1-24-14-7-11(15-9-22(10-23)5-6-26-15)3-4-13(14)20-17-19-8-12(18)16(21-17)25-2/h3-4,7-8,10,15H,5-6,9H2,1-2H3,(H,19,20,21)
InChIKeyUABCBHWVKIXQNQ-UHFFFAOYSA-N
XLogP2.53
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.27
LogP ≤ 52.53
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

2-[4-[[5-chloro-4-(2-methoxyethoxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde
CID 135359213
2-[4-[[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde
CID 121248655
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-methoxypyrimidin-2-yl)amino]-2,5-dimethoxyphenyl]morpholine-4-carbaldehyde
CID 130384840
2-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-(difluoromethoxy)phenyl]morpholine-4-carbaldehyde
CID 121248668
2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]morpholine-4-carbaldehyde
CID 130384934
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
[4-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone
CID 58539158
2-[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]morpholine-4-carbaldehyde
CID 130384848

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]morpholine-4-carbaldehyde?
The IUPAC name of 2-[4-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]morpholine-4-carbaldehyde (CID 135359249) is 2-[4-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]morpholine-4-carbaldehyde.
What is the SMILES notation for 2-[4-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]morpholine-4-carbaldehyde?
The canonical SMILES for 2-[4-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]morpholine-4-carbaldehyde is COc1cc(C2CN(C=O)CCO2)ccc1Nc1ncc(Br)c(OC)n1.
What is the InChIKey of 2-[4-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]morpholine-4-carbaldehyde?
The InChIKey is UABCBHWVKIXQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4O4/c1-24-14-7-11(15-9-22(10-23)5-6-26-15)3-4-13(14)20-17-19-8-12(18)16(21-17)25-2/h3-4,7-8,10,15H,5-6,9H2,1-2H3,(H,19,20,21).
What are the key properties of 2-[4-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]morpholine-4-carbaldehyde?
2-[4-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]morpholine-4-carbaldehyde has a molecular weight of 423.27 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]morpholine-4-carbaldehyde is sourced from PubChem (CID 135359249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).