5-chloro-6-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3H-1,3-benzoxazol-2-one

C12H9Cl2N5O2 — CID 71577817

IUPAC5-chloro-6-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCNc1nc(Nc2cc3oc(=O)[nH]c3cc2Cl)ncc1Cl
InChIInChI=1S/C12H9Cl2N5O2/c1-15-10-6(14)4-16-11(19-10)17-7-3-9-8(2-5(7)13)18-12(20)21-9/h2-4H,1H3,(H,18,20)(H2,15,16,17,19)
InChIKeyPDELIAMVWVPYOD-UHFFFAOYSA-N
MW326.14 g/mol
LogP3.00
Rot. Bonds3

About 5-chloro-6-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3H-1,3-benzoxazol-2-one

5-chloro-6-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3H-1,3-benzoxazol-2-one (PubChem CID 71577817) has the molecular formula C12H9Cl2N5O2 and a molecular weight of 326.14 g/mol. Its IUPAC name is 5-chloro-6-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-chloro-6-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3H-1,3-benzoxazol-2-one
PubChem CID71577817
Molecular FormulaC12H9Cl2N5O2
Molecular Weight326.14 g/mol
Exact Mass325.01
IUPAC Name5-chloro-6-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCNc1nc(Nc2cc3oc(=O)[nH]c3cc2Cl)ncc1Cl
InChIInChI=1S/C12H9Cl2N5O2/c1-15-10-6(14)4-16-11(19-10)17-7-3-9-8(2-5(7)13)18-12(20)21-9/h2-4H,1H3,(H,18,20)(H2,15,16,17,19)
InChIKeyPDELIAMVWVPYOD-UHFFFAOYSA-N
XLogP3.00
TPSA95.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.14
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-chloro-6-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3H-1,3-benzoxazol-2-one (CID 71577817) is 5-chloro-6-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-chloro-6-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-chloro-6-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3H-1,3-benzoxazol-2-one is CNc1nc(Nc2cc3oc(=O)[nH]c3cc2Cl)ncc1Cl.
What is the InChIKey of 5-chloro-6-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is PDELIAMVWVPYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N5O2/c1-15-10-6(14)4-16-11(19-10)17-7-3-9-8(2-5(7)13)18-12(20)21-9/h2-4H,1H3,(H,18,20)(H2,15,16,17,19).
What are the key properties of 5-chloro-6-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3H-1,3-benzoxazol-2-one?
5-chloro-6-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 326.14 g/mol, XLogP of 3.00, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 71577817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).