3-[[5-chloro-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]benzamide

C22H20ClN5O2 — CID 158185750

IUPAC3-[[5-chloro-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]benzamide
SMILESC=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2cccc(C(N)=O)c2)ncc1Cl
InChIInChI=1S/C22H20ClN5O2/c1-3-17(29)11-15-9-13(2)7-8-19(15)27-21-18(23)12-25-22(28-21)26-16-6-4-5-14(10-16)20(24)30/h3-10,12H,1,11H2,2H3,(H2,24,30)(H2,25,26,27,28)
InChIKeyVBGMPAHLOXXCLB-UHFFFAOYSA-N
MW421.89 g/mol
LogP4.32
Rot. Bonds8

About 3-[[5-chloro-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]benzamide

3-[[5-chloro-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]benzamide (PubChem CID 158185750) has the molecular formula C22H20ClN5O2 and a molecular weight of 421.89 g/mol. Its IUPAC name is 3-[[5-chloro-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name3-[[5-chloro-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]benzamide
PubChem CID158185750
Molecular FormulaC22H20ClN5O2
Molecular Weight421.89 g/mol
Exact Mass421.13
IUPAC Name3-[[5-chloro-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]benzamide
SMILESC=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2cccc(C(N)=O)c2)ncc1Cl
InChIInChI=1S/C22H20ClN5O2/c1-3-17(29)11-15-9-13(2)7-8-19(15)27-21-18(23)12-25-22(28-21)26-16-6-4-5-14(10-16)20(24)30/h3-10,12H,1,11H2,2H3,(H2,24,30)(H2,25,26,27,28)
InChIKeyVBGMPAHLOXXCLB-UHFFFAOYSA-N
XLogP4.32
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one
CID 167699496
1-[2-[[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one
CID 159875675
1-methyl-5-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]pyrazole-3-carboxamide
CID 149398991
1-[2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 167676739
3-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-4-ethylbenzamide
CID 90330992
3-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]benzamide
CID 157018298
1-[5-methyl-2-[[5-methyl-2-(oxetan-3-ylamino)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 147891165
2-[3-[[5-chloro-4-[4-methyl-2-(methylamino)anilino]pyrimidin-2-yl]amino]-2-methylphenoxy]acetamide
CID 67962546
(2S)-1-[4-[[5-chloro-4-[2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]-3-cyanophenyl]pyrrolidine-2-carboxamide
CID 152844608
N-[4-[[5-chloro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide
CID 164610605
N-[3-[[4-(3-bromoanilino)-5-chloropyrimidin-2-yl]amino]phenyl]benzamide;(E)-4-(dimethylamino)but-2-enamide
CID 175190082
1-[2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-5-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-ethylphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(5-methoxy-2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-5-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;formamide
CID 161105239

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 3-[[5-chloro-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]benzamide (CID 158185750) is 3-[[5-chloro-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 3-[[5-chloro-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 3-[[5-chloro-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]benzamide is C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2cccc(C(N)=O)c2)ncc1Cl.
What is the InChIKey of 3-[[5-chloro-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]benzamide?
The InChIKey is VBGMPAHLOXXCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O2/c1-3-17(29)11-15-9-13(2)7-8-19(15)27-21-18(23)12-25-22(28-21)26-16-6-4-5-14(10-16)20(24)30/h3-10,12H,1,11H2,2H3,(H2,24,30)(H2,25,26,27,28).
What are the key properties of 3-[[5-chloro-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]benzamide?
3-[[5-chloro-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]benzamide has a molecular weight of 421.89 g/mol, XLogP of 4.32, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 158185750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).