2-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-(difluoromethoxy)phenyl]morpholine-4-carbaldehyde

C17H18ClF2N5O3 — CID 121248668

IUPAC2-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-(difluoromethoxy)phenyl]morpholine-4-carbaldehyde
SMILESCNc1nc(Nc2ccc(C3CN(C=O)CCO3)cc2OC(F)F)ncc1Cl
InChIInChI=1S/C17H18ClF2N5O3/c1-21-15-11(18)7-22-17(24-15)23-12-3-2-10(6-13(12)28-16(19)20)14-8-25(9-26)4-5-27-14/h2-3,6-7,9,14,16H,4-5,8H2,1H3,(H2,21,22,23,24)
InChIKeyBQLNUUYYJSXSEK-UHFFFAOYSA-N
MW413.81 g/mol
LogP3.05
Rot. Bonds7

About 2-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-(difluoromethoxy)phenyl]morpholine-4-carbaldehyde

2-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-(difluoromethoxy)phenyl]morpholine-4-carbaldehyde (PubChem CID 121248668) has the molecular formula C17H18ClF2N5O3 and a molecular weight of 413.81 g/mol. Its IUPAC name is 2-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-(difluoromethoxy)phenyl]morpholine-4-carbaldehyde.

Molecular Properties

Compound Name2-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-(difluoromethoxy)phenyl]morpholine-4-carbaldehyde
PubChem CID121248668
Molecular FormulaC17H18ClF2N5O3
Molecular Weight413.81 g/mol
Exact Mass413.11
IUPAC Name2-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-(difluoromethoxy)phenyl]morpholine-4-carbaldehyde
SMILESCNc1nc(Nc2ccc(C3CN(C=O)CCO3)cc2OC(F)F)ncc1Cl
InChIInChI=1S/C17H18ClF2N5O3/c1-21-15-11(18)7-22-17(24-15)23-12-3-2-10(6-13(12)28-16(19)20)14-8-25(9-26)4-5-27-14/h2-3,6-7,9,14,16H,4-5,8H2,1H3,(H2,21,22,23,24)
InChIKeyBQLNUUYYJSXSEK-UHFFFAOYSA-N
XLogP3.05
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.81
LogP ≤ 53.05
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-[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-(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-[4-[[5-chloro-4-(ethylamino)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]morpholine-4-carbaldehyde
CID 121248727
2-[2-chloro-5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carbaldehyde
CID 130384835
2-[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-2,5-dimethoxyphenyl]morpholine-4-carbaldehyde
CID 130384840
2-[2-methoxy-5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carbaldehyde
CID 130384870
[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[(3R)-3-methylmorpholin-4-yl]methanone
CID 58539139
[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(3-morpholin-4-ylazetidin-1-yl)methanone
CID 58539103

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-(difluoromethoxy)phenyl]morpholine-4-carbaldehyde?
The IUPAC name of 2-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-(difluoromethoxy)phenyl]morpholine-4-carbaldehyde (CID 121248668) is 2-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-(difluoromethoxy)phenyl]morpholine-4-carbaldehyde.
What is the SMILES notation for 2-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-(difluoromethoxy)phenyl]morpholine-4-carbaldehyde?
The canonical SMILES for 2-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-(difluoromethoxy)phenyl]morpholine-4-carbaldehyde is CNc1nc(Nc2ccc(C3CN(C=O)CCO3)cc2OC(F)F)ncc1Cl.
What is the InChIKey of 2-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-(difluoromethoxy)phenyl]morpholine-4-carbaldehyde?
The InChIKey is BQLNUUYYJSXSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF2N5O3/c1-21-15-11(18)7-22-17(24-15)23-12-3-2-10(6-13(12)28-16(19)20)14-8-25(9-26)4-5-27-14/h2-3,6-7,9,14,16H,4-5,8H2,1H3,(H2,21,22,23,24).
What are the key properties of 2-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-(difluoromethoxy)phenyl]morpholine-4-carbaldehyde?
2-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-(difluoromethoxy)phenyl]morpholine-4-carbaldehyde has a molecular weight of 413.81 g/mol, XLogP of 3.05, 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-(methylamino)pyrimidin-2-yl]amino]-3-(difluoromethoxy)phenyl]morpholine-4-carbaldehyde is sourced from PubChem (CID 121248668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).