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

C20H16Cl2FN5O2 — CID 66556231

IUPAC6-[[4-(3,4-dichloroanilino)-5-fluoropyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2ccc(Nc3ncc(F)c(Nc4ccc(Cl)c(Cl)c4)n3)cc2NC1=O
InChIInChI=1S/C20H16Cl2FN5O2/c1-20(2)18(29)27-15-8-11(4-6-16(15)30-20)26-19-24-9-14(23)17(28-19)25-10-3-5-12(21)13(22)7-10/h3-9H,1-2H3,(H,27,29)(H2,24,25,26,28)
InChIKeyKXSISRFERKNIKM-UHFFFAOYSA-N
MW448.29 g/mol
LogP5.52
Rot. Bonds4

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

6-[[4-(3,4-dichloroanilino)-5-fluoropyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one (PubChem CID 66556231) has the molecular formula C20H16Cl2FN5O2 and a molecular weight of 448.29 g/mol. Its IUPAC name is 6-[[4-(3,4-dichloroanilino)-5-fluoropyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[[4-(3,4-dichloroanilino)-5-fluoropyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
PubChem CID66556231
Molecular FormulaC20H16Cl2FN5O2
Molecular Weight448.29 g/mol
Exact Mass447.07
IUPAC Name6-[[4-(3,4-dichloroanilino)-5-fluoropyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2ccc(Nc3ncc(F)c(Nc4ccc(Cl)c(Cl)c4)n3)cc2NC1=O
InChIInChI=1S/C20H16Cl2FN5O2/c1-20(2)18(29)27-15-8-11(4-6-16(15)30-20)26-19-24-9-14(23)17(28-19)25-10-3-5-12(21)13(22)7-10/h3-9H,1-2H3,(H,27,29)(H2,24,25,26,28)
InChIKeyKXSISRFERKNIKM-UHFFFAOYSA-N
XLogP5.52
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.29
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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-dichloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 67277727
6-[[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 67278368
6-[[2-(3-chloro-4-methoxy-5-methylanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 66556564
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
2,2-difluoro-6-[[5-fluoro-2-[(1-methylindazol-6-yl)amino]pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one
CID 66556732
6-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 67046986
3-[[5-amino-4-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 68977585
3-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 69246912
4-N-(3,4-dichlorophenyl)-5-fluoro-2-N-(2-methyl-1-benzofuran-5-yl)pyrimidine-2,4-diamine;N-methylmethanamine
CID 67276852

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(3,4-dichloroanilino)-5-fluoropyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[[4-(3,4-dichloroanilino)-5-fluoropyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one (CID 66556231) is 6-[[4-(3,4-dichloroanilino)-5-fluoropyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[[4-(3,4-dichloroanilino)-5-fluoropyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[[4-(3,4-dichloroanilino)-5-fluoropyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one is CC1(C)Oc2ccc(Nc3ncc(F)c(Nc4ccc(Cl)c(Cl)c4)n3)cc2NC1=O.
What is the InChIKey of 6-[[4-(3,4-dichloroanilino)-5-fluoropyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The InChIKey is KXSISRFERKNIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2FN5O2/c1-20(2)18(29)27-15-8-11(4-6-16(15)30-20)26-19-24-9-14(23)17(28-19)25-10-3-5-12(21)13(22)7-10/h3-9H,1-2H3,(H,27,29)(H2,24,25,26,28).
What are the key properties of 6-[[4-(3,4-dichloroanilino)-5-fluoropyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
6-[[4-(3,4-dichloroanilino)-5-fluoropyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one has a molecular weight of 448.29 g/mol, XLogP of 5.52, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(3,4-dichloroanilino)-5-fluoropyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 66556231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).