2-[4-[[5-chloro-4-(2-methoxyethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde

C19H24ClN5O4 — CID 121248642

IUPAC2-[4-[[5-chloro-4-(2-methoxyethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde
SMILESCOCCNc1nc(Nc2ccc(C3CN(C=O)CCO3)cc2OC)ncc1Cl
InChIInChI=1S/C19H24ClN5O4/c1-27-7-5-21-18-14(20)10-22-19(24-18)23-15-4-3-13(9-16(15)28-2)17-11-25(12-26)6-8-29-17/h3-4,9-10,12,17H,5-8,11H2,1-2H3,(H2,21,22,23,24)
InChIKeyIDRKLNSWOWUSCX-UHFFFAOYSA-N
MW421.89 g/mol
LogP2.47
Rot. Bonds9

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

2-[4-[[5-chloro-4-(2-methoxyethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde (PubChem CID 121248642) has the molecular formula C19H24ClN5O4 and a molecular weight of 421.89 g/mol. Its IUPAC name is 2-[4-[[5-chloro-4-(2-methoxyethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde.

Molecular Properties

Compound Name2-[4-[[5-chloro-4-(2-methoxyethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde
PubChem CID121248642
Molecular FormulaC19H24ClN5O4
Molecular Weight421.89 g/mol
Exact Mass421.15
IUPAC Name2-[4-[[5-chloro-4-(2-methoxyethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde
SMILESCOCCNc1nc(Nc2ccc(C3CN(C=O)CCO3)cc2OC)ncc1Cl
InChIInChI=1S/C19H24ClN5O4/c1-27-7-5-21-18-14(20)10-22-19(24-18)23-15-4-3-13(9-16(15)28-2)17-11-25(12-26)6-8-29-17/h3-4,9-10,12,17H,5-8,11H2,1-2H3,(H2,21,22,23,24)
InChIKeyIDRKLNSWOWUSCX-UHFFFAOYSA-N
XLogP2.47
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[5-chloro-4-(propylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde
CID 121248693
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-[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-[4-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]morpholine-4-carbaldehyde
CID 135359249
2-[4-[[5-chloro-4-(ethylamino)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]morpholine-4-carbaldehyde
CID 121248727
[4-[[5-chloro-4-(2-methoxyethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 58539261
2-[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-2,5-dimethoxyphenyl]morpholine-4-carbaldehyde
CID 130384840
2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]morpholine-4-carbaldehyde
CID 130384934
2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-(3-methoxypropyl)benzenesulfonamide
CID 11577707
2-[2-methoxy-5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carbaldehyde
CID 130384870

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-chloro-4-(2-methoxyethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde?
The IUPAC name of 2-[4-[[5-chloro-4-(2-methoxyethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde (CID 121248642) is 2-[4-[[5-chloro-4-(2-methoxyethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde.
What is the SMILES notation for 2-[4-[[5-chloro-4-(2-methoxyethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde?
The canonical SMILES for 2-[4-[[5-chloro-4-(2-methoxyethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde is COCCNc1nc(Nc2ccc(C3CN(C=O)CCO3)cc2OC)ncc1Cl.
What is the InChIKey of 2-[4-[[5-chloro-4-(2-methoxyethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde?
The InChIKey is IDRKLNSWOWUSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5O4/c1-27-7-5-21-18-14(20)10-22-19(24-18)23-15-4-3-13(9-16(15)28-2)17-11-25(12-26)6-8-29-17/h3-4,9-10,12,17H,5-8,11H2,1-2H3,(H2,21,22,23,24).
What are the key properties of 2-[4-[[5-chloro-4-(2-methoxyethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde?
2-[4-[[5-chloro-4-(2-methoxyethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde has a molecular weight of 421.89 g/mol, XLogP of 2.47, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-chloro-4-(2-methoxyethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde is sourced from PubChem (CID 121248642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).