4-chloro-3-[2-[2-[[1-[ethyl(methyl)amino]-3-iminopropan-2-ylidene]amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide

C21H26ClFN6O2 — CID 123366181

IUPAC4-chloro-3-[2-[2-[[1-[ethyl(methyl)amino]-3-iminopropan-2-ylidene]amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide
SMILES[H]/N=C/C(CN(C)CC)=Nc1ncc(CCc2c(F)c(C(=O)NC)cc(OC)c2Cl)cn1
InChIInChI=1S/C21H26ClFN6O2/c1-5-29(3)12-14(9-24)28-21-26-10-13(11-27-21)6-7-15-18(22)17(31-4)8-16(19(15)23)20(30)25-2/h8-11,24H,5-7,12H2,1-4H3,(H,25,30)/b24-9+,28-14?
InChIKeyAHLCBTJIHKNRIJ-QZEQBPBESA-N
MW448.93 g/mol
LogP3.10
Rot. Bonds10

About 4-chloro-3-[2-[2-[[1-[ethyl(methyl)amino]-3-iminopropan-2-ylidene]amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide

4-chloro-3-[2-[2-[[1-[ethyl(methyl)amino]-3-iminopropan-2-ylidene]amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide (PubChem CID 123366181) has the molecular formula C21H26ClFN6O2 and a molecular weight of 448.93 g/mol. Its IUPAC name is 4-chloro-3-[2-[2-[[1-[ethyl(methyl)amino]-3-iminopropan-2-ylidene]amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name4-chloro-3-[2-[2-[[1-[ethyl(methyl)amino]-3-iminopropan-2-ylidene]amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide
PubChem CID123366181
Molecular FormulaC21H26ClFN6O2
Molecular Weight448.93 g/mol
Exact Mass448.18
IUPAC Name4-chloro-3-[2-[2-[[1-[ethyl(methyl)amino]-3-iminopropan-2-ylidene]amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide
SMILES[H]/N=C/C(CN(C)CC)=Nc1ncc(CCc2c(F)c(C(=O)NC)cc(OC)c2Cl)cn1
InChIInChI=1S/C21H26ClFN6O2/c1-5-29(3)12-14(9-24)28-21-26-10-13(11-27-21)6-7-15-18(22)17(31-4)8-16(19(15)23)20(30)25-2/h8-11,24H,5-7,12H2,1-4H3,(H,25,30)/b24-9+,28-14?
InChIKeyAHLCBTJIHKNRIJ-QZEQBPBESA-N
XLogP3.10
TPSA103.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.93
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-[2-[[1-[ethyl(methyl)amino]-3-iminopropan-2-ylidene]amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide?
The IUPAC name of 4-chloro-3-[2-[2-[[1-[ethyl(methyl)amino]-3-iminopropan-2-ylidene]amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide (CID 123366181) is 4-chloro-3-[2-[2-[[1-[ethyl(methyl)amino]-3-iminopropan-2-ylidene]amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide.
What is the SMILES notation for 4-chloro-3-[2-[2-[[1-[ethyl(methyl)amino]-3-iminopropan-2-ylidene]amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide?
The canonical SMILES for 4-chloro-3-[2-[2-[[1-[ethyl(methyl)amino]-3-iminopropan-2-ylidene]amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide is [H]/N=C/C(CN(C)CC)=Nc1ncc(CCc2c(F)c(C(=O)NC)cc(OC)c2Cl)cn1.
What is the InChIKey of 4-chloro-3-[2-[2-[[1-[ethyl(methyl)amino]-3-iminopropan-2-ylidene]amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide?
The InChIKey is AHLCBTJIHKNRIJ-QZEQBPBESA-N. The full InChI is InChI=1S/C21H26ClFN6O2/c1-5-29(3)12-14(9-24)28-21-26-10-13(11-27-21)6-7-15-18(22)17(31-4)8-16(19(15)23)20(30)25-2/h8-11,24H,5-7,12H2,1-4H3,(H,25,30)/b24-9+,28-14?.
What are the key properties of 4-chloro-3-[2-[2-[[1-[ethyl(methyl)amino]-3-iminopropan-2-ylidene]amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide?
4-chloro-3-[2-[2-[[1-[ethyl(methyl)amino]-3-iminopropan-2-ylidene]amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide has a molecular weight of 448.93 g/mol, XLogP of 3.10, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[2-[2-[[1-[ethyl(methyl)amino]-3-iminopropan-2-ylidene]amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide is sourced from PubChem (CID 123366181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).