4-chloro-3-[[2-[2-methyl-6-(methylamino)anilino]pyrimidin-5-yl]oxymethyl]benzamide;prop-2-enal

C23H24ClN5O3 — CID 142330746

IUPAC4-chloro-3-[[2-[2-methyl-6-(methylamino)anilino]pyrimidin-5-yl]oxymethyl]benzamide;prop-2-enal
SMILESC=CC=O.CNc1cccc(C)c1Nc1ncc(OCc2cc(C(N)=O)ccc2Cl)cn1
InChIInChI=1S/C20H20ClN5O2.C3H4O/c1-12-4-3-5-17(23-2)18(12)26-20-24-9-15(10-25-20)28-11-14-8-13(19(22)27)6-7-16(14)21;1-2-3-4/h3-10,23H,11H2,1-2H3,(H2,22,27)(H,24,25,26);2-3H,1H2
InChIKeyVQNBKLVCJLCGNR-UHFFFAOYSA-N
MW453.93 g/mol
LogP4.27
Rot. Bonds8

About 4-chloro-3-[[2-[2-methyl-6-(methylamino)anilino]pyrimidin-5-yl]oxymethyl]benzamide;prop-2-enal

4-chloro-3-[[2-[2-methyl-6-(methylamino)anilino]pyrimidin-5-yl]oxymethyl]benzamide;prop-2-enal (PubChem CID 142330746) has the molecular formula C23H24ClN5O3 and a molecular weight of 453.93 g/mol. Its IUPAC name is 4-chloro-3-[[2-[2-methyl-6-(methylamino)anilino]pyrimidin-5-yl]oxymethyl]benzamide;prop-2-enal.

Molecular Properties

Compound Name4-chloro-3-[[2-[2-methyl-6-(methylamino)anilino]pyrimidin-5-yl]oxymethyl]benzamide;prop-2-enal
PubChem CID142330746
Molecular FormulaC23H24ClN5O3
Molecular Weight453.93 g/mol
Exact Mass453.16
IUPAC Name4-chloro-3-[[2-[2-methyl-6-(methylamino)anilino]pyrimidin-5-yl]oxymethyl]benzamide;prop-2-enal
SMILESC=CC=O.CNc1cccc(C)c1Nc1ncc(OCc2cc(C(N)=O)ccc2Cl)cn1
InChIInChI=1S/C20H20ClN5O2.C3H4O/c1-12-4-3-5-17(23-2)18(12)26-20-24-9-15(10-25-20)28-11-14-8-13(19(22)27)6-7-16(14)21;1-2-3-4/h3-10,23H,11H2,1-2H3,(H2,22,27)(H,24,25,26);2-3H,1H2
InChIKeyVQNBKLVCJLCGNR-UHFFFAOYSA-N
XLogP4.27
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-N-[5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethyl]pyrimidin-2-yl]-1-N,3-dimethylbenzene-1,2-diamine;prop-2-enal
CID 142330660
tert-butyl N-[[3-[[2-(2-acetamido-6-methylanilino)pyrimidin-5-yl]oxymethyl]-4-chlorophenyl]methyl]carbamate
CID 142330713
N-cyclopropyl-4-fluoro-3-methoxy-5-[[2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]oxymethyl]benzamide
CID 134457625
5-[(2-chloro-5-methylphenyl)methoxy]-N-(2-methyl-6-nitrophenyl)pyridin-2-amine;ethane;formamide
CID 142330726
3-chloro-4-[(2-methylphenoxy)methyl]benzamide
CID 102670666
4-[(2-amino-6-methylphenoxy)methyl]-3-chlorobenzamide
CID 102663198
4-[(4-chlorophenoxy)methyl]-3-methylbenzamide
CID 114486227
N-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-1-fluoroethenyl]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide
CID 142350992
3-methyl-4-[(5-methylpyrimidin-2-yl)amino]benzamide
CID 153321752
methyl 4-chloro-3-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112964585
2,6-dichloro-3,5-dimethoxy-N-[2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide
CID 134457615
4-[(6-bromo-3-pyridinyl)oxymethyl]-3-chlorobenzamide
CID 107396670

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[2-[2-methyl-6-(methylamino)anilino]pyrimidin-5-yl]oxymethyl]benzamide;prop-2-enal?
The IUPAC name of 4-chloro-3-[[2-[2-methyl-6-(methylamino)anilino]pyrimidin-5-yl]oxymethyl]benzamide;prop-2-enal (CID 142330746) is 4-chloro-3-[[2-[2-methyl-6-(methylamino)anilino]pyrimidin-5-yl]oxymethyl]benzamide;prop-2-enal.
What is the SMILES notation for 4-chloro-3-[[2-[2-methyl-6-(methylamino)anilino]pyrimidin-5-yl]oxymethyl]benzamide;prop-2-enal?
The canonical SMILES for 4-chloro-3-[[2-[2-methyl-6-(methylamino)anilino]pyrimidin-5-yl]oxymethyl]benzamide;prop-2-enal is C=CC=O.CNc1cccc(C)c1Nc1ncc(OCc2cc(C(N)=O)ccc2Cl)cn1.
What is the InChIKey of 4-chloro-3-[[2-[2-methyl-6-(methylamino)anilino]pyrimidin-5-yl]oxymethyl]benzamide;prop-2-enal?
The InChIKey is VQNBKLVCJLCGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2.C3H4O/c1-12-4-3-5-17(23-2)18(12)26-20-24-9-15(10-25-20)28-11-14-8-13(19(22)27)6-7-16(14)21;1-2-3-4/h3-10,23H,11H2,1-2H3,(H2,22,27)(H,24,25,26);2-3H,1H2.
What are the key properties of 4-chloro-3-[[2-[2-methyl-6-(methylamino)anilino]pyrimidin-5-yl]oxymethyl]benzamide;prop-2-enal?
4-chloro-3-[[2-[2-methyl-6-(methylamino)anilino]pyrimidin-5-yl]oxymethyl]benzamide;prop-2-enal has a molecular weight of 453.93 g/mol, XLogP of 4.27, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[2-[2-methyl-6-(methylamino)anilino]pyrimidin-5-yl]oxymethyl]benzamide;prop-2-enal is sourced from PubChem (CID 142330746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).