5-[[2-(3,4-dimethoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one

C21H21N5O4 — CID 46851624

IUPAC5-[[2-(3,4-dimethoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCOc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(C)c1OC
InChIInChI=1S/C21H21N5O4/c1-11-7-14(9-17(28-3)18(11)29-4)24-20-22-10-12(2)19(26-20)23-13-5-6-16-15(8-13)25-21(27)30-16/h5-10H,1-4H3,(H,25,27)(H2,22,23,24,26)
InChIKeyTUBVOAQAKUPGHR-UHFFFAOYSA-N
MW407.43 g/mol
LogP4.03
Rot. Bonds6

About 5-[[2-(3,4-dimethoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one

5-[[2-(3,4-dimethoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (PubChem CID 46851624) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is 5-[[2-(3,4-dimethoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[[2-(3,4-dimethoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
PubChem CID46851624
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC Name5-[[2-(3,4-dimethoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCOc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(C)c1OC
InChIInChI=1S/C21H21N5O4/c1-11-7-14(9-17(28-3)18(11)29-4)24-20-22-10-12(2)19(26-20)23-13-5-6-16-15(8-13)25-21(27)30-16/h5-10H,1-4H3,(H,25,27)(H2,22,23,24,26)
InChIKeyTUBVOAQAKUPGHR-UHFFFAOYSA-N
XLogP4.03
TPSA114.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3,4-dimethoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[[2-(3,4-dimethoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (CID 46851624) is 5-[[2-(3,4-dimethoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[[2-(3,4-dimethoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[[2-(3,4-dimethoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is COc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(C)c1OC.
What is the InChIKey of 5-[[2-(3,4-dimethoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is TUBVOAQAKUPGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4/c1-11-7-14(9-17(28-3)18(11)29-4)24-20-22-10-12(2)19(26-20)23-13-5-6-16-15(8-13)25-21(27)30-16/h5-10H,1-4H3,(H,25,27)(H2,22,23,24,26).
What are the key properties of 5-[[2-(3,4-dimethoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
5-[[2-(3,4-dimethoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 407.43 g/mol, XLogP of 4.03, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3,4-dimethoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 46851624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).