5-[[2-(buta-1,3-dien-2-ylamino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one

C15H13N5O2 — CID 134251333

IUPAC5-[[2-(buta-1,3-dien-2-ylamino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESC=CC(=C)Nc1nccc(Nc2ccc3oc(=O)[nH]c3c2)n1
InChIInChI=1S/C15H13N5O2/c1-3-9(2)17-14-16-7-6-13(20-14)18-10-4-5-12-11(8-10)19-15(21)22-12/h3-8H,1-2H2,(H,19,21)(H2,16,17,18,20)
InChIKeyAHVJYMYFAXXRSG-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.77
Rot. Bonds5

About 5-[[2-(buta-1,3-dien-2-ylamino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one

5-[[2-(buta-1,3-dien-2-ylamino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (PubChem CID 134251333) has the molecular formula C15H13N5O2 and a molecular weight of 295.30 g/mol. Its IUPAC name is 5-[[2-(buta-1,3-dien-2-ylamino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[[2-(buta-1,3-dien-2-ylamino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
PubChem CID134251333
Molecular FormulaC15H13N5O2
Molecular Weight295.30 g/mol
Exact Mass295.11
IUPAC Name5-[[2-(buta-1,3-dien-2-ylamino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESC=CC(=C)Nc1nccc(Nc2ccc3oc(=O)[nH]c3c2)n1
InChIInChI=1S/C15H13N5O2/c1-3-9(2)17-14-16-7-6-13(20-14)18-10-4-5-12-11(8-10)19-15(21)22-12/h3-8H,1-2H2,(H,19,21)(H2,16,17,18,20)
InChIKeyAHVJYMYFAXXRSG-UHFFFAOYSA-N
XLogP2.77
TPSA95.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(buta-1,3-dien-2-ylamino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[[2-(buta-1,3-dien-2-ylamino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (CID 134251333) is 5-[[2-(buta-1,3-dien-2-ylamino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[[2-(buta-1,3-dien-2-ylamino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[[2-(buta-1,3-dien-2-ylamino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is C=CC(=C)Nc1nccc(Nc2ccc3oc(=O)[nH]c3c2)n1.
What is the InChIKey of 5-[[2-(buta-1,3-dien-2-ylamino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is AHVJYMYFAXXRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O2/c1-3-9(2)17-14-16-7-6-13(20-14)18-10-4-5-12-11(8-10)19-15(21)22-12/h3-8H,1-2H2,(H,19,21)(H2,16,17,18,20).
What are the key properties of 5-[[2-(buta-1,3-dien-2-ylamino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
5-[[2-(buta-1,3-dien-2-ylamino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 295.30 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(buta-1,3-dien-2-ylamino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 134251333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).