6-[[2-(3-chloro-4-methoxy-5-methylanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one

C22H21ClFN5O3 — CID 66556564

IUPAC6-[[2-(3-chloro-4-methoxy-5-methylanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCOc1c(C)cc(Nc2ncc(F)c(Nc3ccc4c(c3)NC(=O)C(C)(C)O4)n2)cc1Cl
InChIInChI=1S/C22H21ClFN5O3/c1-11-7-13(8-14(23)18(11)31-4)27-21-25-10-15(24)19(29-21)26-12-5-6-17-16(9-12)28-20(30)22(2,3)32-17/h5-10H,1-4H3,(H,28,30)(H2,25,26,27,29)
InChIKeyRUNRNKVGGVUJKW-UHFFFAOYSA-N
MW457.89 g/mol
LogP5.18
Rot. Bonds5

About 6-[[2-(3-chloro-4-methoxy-5-methylanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one

6-[[2-(3-chloro-4-methoxy-5-methylanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one (PubChem CID 66556564) has the molecular formula C22H21ClFN5O3 and a molecular weight of 457.89 g/mol. Its IUPAC name is 6-[[2-(3-chloro-4-methoxy-5-methylanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[[2-(3-chloro-4-methoxy-5-methylanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
PubChem CID66556564
Molecular FormulaC22H21ClFN5O3
Molecular Weight457.89 g/mol
Exact Mass457.13
IUPAC Name6-[[2-(3-chloro-4-methoxy-5-methylanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCOc1c(C)cc(Nc2ncc(F)c(Nc3ccc4c(c3)NC(=O)C(C)(C)O4)n2)cc1Cl
InChIInChI=1S/C22H21ClFN5O3/c1-11-7-13(8-14(23)18(11)31-4)27-21-25-10-15(24)19(29-21)26-12-5-6-17-16(9-12)28-20(30)22(2,3)32-17/h5-10H,1-4H3,(H,28,30)(H2,25,26,27,29)
InChIKeyRUNRNKVGGVUJKW-UHFFFAOYSA-N
XLogP5.18
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.89
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

6-[[2-(3,5-dichloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 67277727
6-[[4-(3,4-dichloroanilino)-5-fluoropyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 66556231
6-[[2-(3,5-dichloroanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 66555895
6-[[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 67278368
6-[[5-fluoro-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 53234353
6-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 22060318
6-[[5-fluoro-2-[(2-methylindazol-6-yl)amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 67277541
6-[[5-fluoro-2-[4-methoxy-3-methyl-5-(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 58109009
6-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 67046986
2,2-difluoro-6-[[5-fluoro-2-[(1-methylindazol-6-yl)amino]pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one
CID 66556732
7,8-dideuterio-6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 53372272
3-[[5-amino-4-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 68977585

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(3-chloro-4-methoxy-5-methylanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[[2-(3-chloro-4-methoxy-5-methylanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one (CID 66556564) is 6-[[2-(3-chloro-4-methoxy-5-methylanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[[2-(3-chloro-4-methoxy-5-methylanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[[2-(3-chloro-4-methoxy-5-methylanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one is COc1c(C)cc(Nc2ncc(F)c(Nc3ccc4c(c3)NC(=O)C(C)(C)O4)n2)cc1Cl.
What is the InChIKey of 6-[[2-(3-chloro-4-methoxy-5-methylanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The InChIKey is RUNRNKVGGVUJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O3/c1-11-7-13(8-14(23)18(11)31-4)27-21-25-10-15(24)19(29-21)26-12-5-6-17-16(9-12)28-20(30)22(2,3)32-17/h5-10H,1-4H3,(H,28,30)(H2,25,26,27,29).
What are the key properties of 6-[[2-(3-chloro-4-methoxy-5-methylanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
6-[[2-(3-chloro-4-methoxy-5-methylanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one has a molecular weight of 457.89 g/mol, XLogP of 5.18, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(3-chloro-4-methoxy-5-methylanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 66556564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).