2-[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-2,5-dimethoxyphenyl]morpholine-4-carbaldehyde

C18H21ClN4O5 — CID 130384840

IUPAC2-[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-2,5-dimethoxyphenyl]morpholine-4-carbaldehyde
SMILESCOc1cc(C2CN(C=O)CCO2)c(OC)cc1Nc1ncc(Cl)c(OC)n1
InChIInChI=1S/C18H21ClN4O5/c1-25-14-7-13(21-18-20-8-12(19)17(22-18)27-3)15(26-2)6-11(14)16-9-23(10-24)4-5-28-16/h6-8,10,16H,4-5,9H2,1-3H3,(H,20,21,22)
InChIKeyFCMVQXJKQILFQC-UHFFFAOYSA-N
MW408.84 g/mol
LogP2.43
Rot. Bonds7

About 2-[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-2,5-dimethoxyphenyl]morpholine-4-carbaldehyde

2-[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-2,5-dimethoxyphenyl]morpholine-4-carbaldehyde (PubChem CID 130384840) has the molecular formula C18H21ClN4O5 and a molecular weight of 408.84 g/mol. Its IUPAC name is 2-[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-2,5-dimethoxyphenyl]morpholine-4-carbaldehyde.

Molecular Properties

Compound Name2-[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-2,5-dimethoxyphenyl]morpholine-4-carbaldehyde
PubChem CID130384840
Molecular FormulaC18H21ClN4O5
Molecular Weight408.84 g/mol
Exact Mass408.12
IUPAC Name2-[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-2,5-dimethoxyphenyl]morpholine-4-carbaldehyde
SMILESCOc1cc(C2CN(C=O)CCO2)c(OC)cc1Nc1ncc(Cl)c(OC)n1
InChIInChI=1S/C18H21ClN4O5/c1-25-14-7-13(21-18-20-8-12(19)17(22-18)27-3)15(26-2)6-11(14)16-9-23(10-24)4-5-28-16/h6-8,10,16H,4-5,9H2,1-3H3,(H,20,21,22)
InChIKeyFCMVQXJKQILFQC-UHFFFAOYSA-N
XLogP2.43
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.84
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[5-chloro-4-(ethylamino)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]morpholine-4-carbaldehyde
CID 121248727
2-[4-[[5-chloro-4-(2-methoxyethoxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde
CID 135359213
2-[4-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]morpholine-4-carbaldehyde
CID 135359249
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-(propylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde
CID 121248693
2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]morpholine-4-carbaldehyde
CID 130384934
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-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]morpholine-4-carbaldehyde
CID 130384848
2-[4-[[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde
CID 121248655
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-methoxypyrimidin-2-yl)amino]-2,5-dimethoxyphenyl]morpholine-4-carbaldehyde?
The IUPAC name of 2-[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-2,5-dimethoxyphenyl]morpholine-4-carbaldehyde (CID 130384840) is 2-[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-2,5-dimethoxyphenyl]morpholine-4-carbaldehyde.
What is the SMILES notation for 2-[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-2,5-dimethoxyphenyl]morpholine-4-carbaldehyde?
The canonical SMILES for 2-[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-2,5-dimethoxyphenyl]morpholine-4-carbaldehyde is COc1cc(C2CN(C=O)CCO2)c(OC)cc1Nc1ncc(Cl)c(OC)n1.
What is the InChIKey of 2-[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-2,5-dimethoxyphenyl]morpholine-4-carbaldehyde?
The InChIKey is FCMVQXJKQILFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O5/c1-25-14-7-13(21-18-20-8-12(19)17(22-18)27-3)15(26-2)6-11(14)16-9-23(10-24)4-5-28-16/h6-8,10,16H,4-5,9H2,1-3H3,(H,20,21,22).
What are the key properties of 2-[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-2,5-dimethoxyphenyl]morpholine-4-carbaldehyde?
2-[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-2,5-dimethoxyphenyl]morpholine-4-carbaldehyde has a molecular weight of 408.84 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-2,5-dimethoxyphenyl]morpholine-4-carbaldehyde is sourced from PubChem (CID 130384840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).