2-[3-[[5-chloro-4-[4-methyl-2-(methylamino)anilino]pyrimidin-2-yl]amino]-2-methylphenoxy]acetamide

C21H23ClN6O2 — CID 67962546

IUPAC2-[3-[[5-chloro-4-[4-methyl-2-(methylamino)anilino]pyrimidin-2-yl]amino]-2-methylphenoxy]acetamide
SMILESCNc1cc(C)ccc1Nc1nc(Nc2cccc(OCC(N)=O)c2C)ncc1Cl
InChIInChI=1S/C21H23ClN6O2/c1-12-7-8-16(17(9-12)24-3)26-20-14(22)10-25-21(28-20)27-15-5-4-6-18(13(15)2)30-11-19(23)29/h4-10,24H,11H2,1-3H3,(H2,23,29)(H2,25,26,27,28)
InChIKeyBBNQUZFNYNFWKF-UHFFFAOYSA-N
MW426.91 g/mol
LogP4.14
Rot. Bonds8

About 2-[3-[[5-chloro-4-[4-methyl-2-(methylamino)anilino]pyrimidin-2-yl]amino]-2-methylphenoxy]acetamide

2-[3-[[5-chloro-4-[4-methyl-2-(methylamino)anilino]pyrimidin-2-yl]amino]-2-methylphenoxy]acetamide (PubChem CID 67962546) has the molecular formula C21H23ClN6O2 and a molecular weight of 426.91 g/mol. Its IUPAC name is 2-[3-[[5-chloro-4-[4-methyl-2-(methylamino)anilino]pyrimidin-2-yl]amino]-2-methylphenoxy]acetamide.

Molecular Properties

Compound Name2-[3-[[5-chloro-4-[4-methyl-2-(methylamino)anilino]pyrimidin-2-yl]amino]-2-methylphenoxy]acetamide
PubChem CID67962546
Molecular FormulaC21H23ClN6O2
Molecular Weight426.91 g/mol
Exact Mass426.16
IUPAC Name2-[3-[[5-chloro-4-[4-methyl-2-(methylamino)anilino]pyrimidin-2-yl]amino]-2-methylphenoxy]acetamide
SMILESCNc1cc(C)ccc1Nc1nc(Nc2cccc(OCC(N)=O)c2C)ncc1Cl
InChIInChI=1S/C21H23ClN6O2/c1-12-7-8-16(17(9-12)24-3)26-20-14(22)10-25-21(28-20)27-15-5-4-6-18(13(15)2)30-11-19(23)29/h4-10,24H,11H2,1-3H3,(H2,23,29)(H2,25,26,27,28)
InChIKeyBBNQUZFNYNFWKF-UHFFFAOYSA-N
XLogP4.14
TPSA114.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.91
LogP ≤ 54.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[3-[[5-chloro-4-[4-methyl-2-(methylamino)anilino]pyrimidin-2-yl]amino]-2-methylphenoxy]acetamide with MolForge

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Related Compounds

1-[3-[[5-chloro-4-[4-methyl-2-(methylamino)anilino]pyrimidin-2-yl]amino]-2-methylphenoxy]propan-2-ol
CID 67962547
5-chloro-4-N-[4-methoxy-2-(methylamino)phenyl]-2-N-(2-methoxyphenyl)pyrimidine-2,4-diamine
CID 67962528
3-[[5-chloro-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]benzamide
CID 158185750
5-chloro-4-N-(2-fluoro-5-methylphenyl)-2-N-methylpyrimidine-2,4-diamine
CID 80755789
methyl 3-[3-[[5-chloro-4-[2-(methanesulfonamido)-4-methoxyanilino]pyrimidin-2-yl]amino]-2-methylphenyl]propanoate
CID 67129363
2-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetic acid
CID 66884644
2-[[5-chloro-2-(2-methoxyanilino)pyrimidin-4-yl]amino]benzenesulfinic acid
CID 130296059
2-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetic acid;hydrochloride
CID 66884643
2-[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide
CID 67468507
N-[2-[[5-chloro-2-(4-fluoro-2-methoxyanilino)pyrimidin-4-yl]amino]-5-fluorophenyl]prop-2-enamide
CID 90331344
5-chloro-2-N-methyl-4-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 80755325
2,5-dichloro-N-(2-ethoxyphenyl)pyrimidin-4-amine
CID 79632163

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-chloro-4-[4-methyl-2-(methylamino)anilino]pyrimidin-2-yl]amino]-2-methylphenoxy]acetamide?
The IUPAC name of 2-[3-[[5-chloro-4-[4-methyl-2-(methylamino)anilino]pyrimidin-2-yl]amino]-2-methylphenoxy]acetamide (CID 67962546) is 2-[3-[[5-chloro-4-[4-methyl-2-(methylamino)anilino]pyrimidin-2-yl]amino]-2-methylphenoxy]acetamide.
What is the SMILES notation for 2-[3-[[5-chloro-4-[4-methyl-2-(methylamino)anilino]pyrimidin-2-yl]amino]-2-methylphenoxy]acetamide?
The canonical SMILES for 2-[3-[[5-chloro-4-[4-methyl-2-(methylamino)anilino]pyrimidin-2-yl]amino]-2-methylphenoxy]acetamide is CNc1cc(C)ccc1Nc1nc(Nc2cccc(OCC(N)=O)c2C)ncc1Cl.
What is the InChIKey of 2-[3-[[5-chloro-4-[4-methyl-2-(methylamino)anilino]pyrimidin-2-yl]amino]-2-methylphenoxy]acetamide?
The InChIKey is BBNQUZFNYNFWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O2/c1-12-7-8-16(17(9-12)24-3)26-20-14(22)10-25-21(28-20)27-15-5-4-6-18(13(15)2)30-11-19(23)29/h4-10,24H,11H2,1-3H3,(H2,23,29)(H2,25,26,27,28).
What are the key properties of 2-[3-[[5-chloro-4-[4-methyl-2-(methylamino)anilino]pyrimidin-2-yl]amino]-2-methylphenoxy]acetamide?
2-[3-[[5-chloro-4-[4-methyl-2-(methylamino)anilino]pyrimidin-2-yl]amino]-2-methylphenoxy]acetamide has a molecular weight of 426.91 g/mol, XLogP of 4.14, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-chloro-4-[4-methyl-2-(methylamino)anilino]pyrimidin-2-yl]amino]-2-methylphenoxy]acetamide is sourced from PubChem (CID 67962546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).