N-[3-[[6-[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]furo[3,2-d]pyrimidin-2-yl]methyl]oxan-4-yl]prop-2-enamide

C25H25Cl2N3O6 — CID 157058349

IUPACN-[3-[[6-[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]furo[3,2-d]pyrimidin-2-yl]methyl]oxan-4-yl]prop-2-enamide
SMILESC=CC(=O)NC1CCOCC1Cc1ncc2oc(C(=O)Cc3c(Cl)c(OC)cc(OC)c3Cl)cc2n1
InChIInChI=1S/C25H25Cl2N3O6/c1-4-23(32)30-15-5-6-35-12-13(15)7-22-28-11-21-16(29-22)9-18(36-21)17(31)8-14-24(26)19(33-2)10-20(34-3)25(14)27/h4,9-11,13,15H,1,5-8,12H2,2-3H3,(H,30,32)
InChIKeyVMCIRFGSCVGHPS-UHFFFAOYSA-N
MW534.40 g/mol
LogP4.22
Rot. Bonds9

About N-[3-[[6-[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]furo[3,2-d]pyrimidin-2-yl]methyl]oxan-4-yl]prop-2-enamide

N-[3-[[6-[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]furo[3,2-d]pyrimidin-2-yl]methyl]oxan-4-yl]prop-2-enamide (PubChem CID 157058349) has the molecular formula C25H25Cl2N3O6 and a molecular weight of 534.40 g/mol. Its IUPAC name is N-[3-[[6-[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]furo[3,2-d]pyrimidin-2-yl]methyl]oxan-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[6-[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]furo[3,2-d]pyrimidin-2-yl]methyl]oxan-4-yl]prop-2-enamide
PubChem CID157058349
Molecular FormulaC25H25Cl2N3O6
Molecular Weight534.40 g/mol
Exact Mass533.11
IUPAC NameN-[3-[[6-[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]furo[3,2-d]pyrimidin-2-yl]methyl]oxan-4-yl]prop-2-enamide
SMILESC=CC(=O)NC1CCOCC1Cc1ncc2oc(C(=O)Cc3c(Cl)c(OC)cc(OC)c3Cl)cc2n1
InChIInChI=1S/C25H25Cl2N3O6/c1-4-23(32)30-15-5-6-35-12-13(15)7-22-28-11-21-16(29-22)9-18(36-21)17(31)8-14-24(26)19(33-2)10-20(34-3)25(14)27/h4,9-11,13,15H,1,5-8,12H2,2-3H3,(H,30,32)
InChIKeyVMCIRFGSCVGHPS-UHFFFAOYSA-N
XLogP4.22
TPSA112.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.40
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)-5H-cyclopenta[d]pyrimidin-2-yl]methyl]oxan-4-yl]prop-2-enamide
CID 158222621
(1S,2R,3S,5S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]bicyclo[3.1.0]hexan-3-amine;N-[(1S,2R,3S,5S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-3-bicyclo[3.1.0]hexanyl]prop-2-enamide;prop-2-enoyl chloride
CID 158447239
N-[(3S,4S)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-hydroxyethylamino)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]prop-2-enamide
CID 139385290
N-[3-[[2-(2,6-dichloro-3,5-dimethoxybenzoyl)thieno[2,3-c]pyridin-5-yl]amino]oxan-4-yl]prop-2-enamide
CID 155058234
N-[3-[[8-chloro-6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]oxan-4-yl]prop-2-enamide
CID 123326292
N-[(3S,4S)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[(1-methylpyrazol-4-yl)methylamino]pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]prop-2-enamide
CID 139385128
N-[(3R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxan-4-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
CID 139456493
N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxan-3-yl]prop-2-enamide
CID 123641637
N-[4-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
CID 155058493
N-[(3S,4S)-3-[[8-[3-amino-2-(methyliminomethyl)prop-2-enyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide
CID 174010736
bis(N-[(3R,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-1-(1-ethoxyethenyl)pyrrolidin-3-yl]prop-2-enamide);N-[(3R,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-1-[1-(ethylamino)ethenyl]pyrrolidin-3-yl]prop-2-enamide
CID 158036926
N-[2-[[4-(cyclopropylmethylamino)-5-[(2,6-dichloro-3,5-dimethoxyanilino)methyl]pyrimidin-2-yl]amino]cyclohexyl]prop-2-enamide
CID 144709230

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]furo[3,2-d]pyrimidin-2-yl]methyl]oxan-4-yl]prop-2-enamide?
The IUPAC name of N-[3-[[6-[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]furo[3,2-d]pyrimidin-2-yl]methyl]oxan-4-yl]prop-2-enamide (CID 157058349) is N-[3-[[6-[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]furo[3,2-d]pyrimidin-2-yl]methyl]oxan-4-yl]prop-2-enamide.
What is the SMILES notation for N-[3-[[6-[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]furo[3,2-d]pyrimidin-2-yl]methyl]oxan-4-yl]prop-2-enamide?
The canonical SMILES for N-[3-[[6-[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]furo[3,2-d]pyrimidin-2-yl]methyl]oxan-4-yl]prop-2-enamide is C=CC(=O)NC1CCOCC1Cc1ncc2oc(C(=O)Cc3c(Cl)c(OC)cc(OC)c3Cl)cc2n1.
What is the InChIKey of N-[3-[[6-[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]furo[3,2-d]pyrimidin-2-yl]methyl]oxan-4-yl]prop-2-enamide?
The InChIKey is VMCIRFGSCVGHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N3O6/c1-4-23(32)30-15-5-6-35-12-13(15)7-22-28-11-21-16(29-22)9-18(36-21)17(31)8-14-24(26)19(33-2)10-20(34-3)25(14)27/h4,9-11,13,15H,1,5-8,12H2,2-3H3,(H,30,32).
What are the key properties of N-[3-[[6-[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]furo[3,2-d]pyrimidin-2-yl]methyl]oxan-4-yl]prop-2-enamide?
N-[3-[[6-[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]furo[3,2-d]pyrimidin-2-yl]methyl]oxan-4-yl]prop-2-enamide has a molecular weight of 534.40 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]furo[3,2-d]pyrimidin-2-yl]methyl]oxan-4-yl]prop-2-enamide is sourced from PubChem (CID 157058349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).