5-[[5-methyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one

C21H21N5O5 — CID 66659969

IUPAC5-[[5-methyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCOc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(OC)c1OC
InChIInChI=1S/C21H21N5O5/c1-11-10-22-20(24-13-8-16(28-2)18(30-4)17(9-13)29-3)26-19(11)23-12-5-6-15-14(7-12)25-21(27)31-15/h5-10H,1-4H3,(H,25,27)(H2,22,23,24,26)
InChIKeyPSFFAYDLGJLXAU-UHFFFAOYSA-N
MW423.43 g/mol
LogP3.73
Rot. Bonds7

About 5-[[5-methyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one

5-[[5-methyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (PubChem CID 66659969) has the molecular formula C21H21N5O5 and a molecular weight of 423.43 g/mol. Its IUPAC name is 5-[[5-methyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[[5-methyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
PubChem CID66659969
Molecular FormulaC21H21N5O5
Molecular Weight423.43 g/mol
Exact Mass423.15
IUPAC Name5-[[5-methyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCOc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(OC)c1OC
InChIInChI=1S/C21H21N5O5/c1-11-10-22-20(24-13-8-16(28-2)18(30-4)17(9-13)29-3)26-19(11)23-12-5-6-15-14(7-12)25-21(27)31-15/h5-10H,1-4H3,(H,25,27)(H2,22,23,24,26)
InChIKeyPSFFAYDLGJLXAU-UHFFFAOYSA-N
XLogP3.73
TPSA123.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-methyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[[5-methyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (CID 66659969) is 5-[[5-methyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[[5-methyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[[5-methyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is COc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(OC)c1OC.
What is the InChIKey of 5-[[5-methyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is PSFFAYDLGJLXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O5/c1-11-10-22-20(24-13-8-16(28-2)18(30-4)17(9-13)29-3)26-19(11)23-12-5-6-15-14(7-12)25-21(27)31-15/h5-10H,1-4H3,(H,25,27)(H2,22,23,24,26).
What are the key properties of 5-[[5-methyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
5-[[5-methyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 423.43 g/mol, XLogP of 3.73, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-methyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 66659969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).