2-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-(methylideneamino)amino]-N-(6-chloro-5-methoxy-1,3-benzoxazol-2-yl)acetamide

C17H18ClN7O5 — CID 70943291

About 2-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-(methylideneamino)amino]-N-(6-chloro-5-methoxy-1,3-benzoxazol-2-yl)acetamide

2-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-(methylideneamino)amino]-N-(6-chloro-5-methoxy-1,3-benzoxazol-2-yl)acetamide (PubChem CID 70943291) has the molecular formula C17H18ClN7O5 and a molecular weight of 435.83 g/mol. Its IUPAC name is 2-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-(methylideneamino)amino]-N-(6-chloro-5-methoxy-1,3-benzoxazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-(methylideneamino)amino]-N-(6-chloro-5-methoxy-1,3-benzoxazol-2-yl)acetamide
• PubChem CID: 70943291
• Molecular Formula: C17H18ClN7O5
• Molecular Weight: 435.83 g/mol
• Exact Mass: 435.11
• IUPAC Name: 2-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-(methylideneamino)amino]-N-(6-chloro-5-methoxy-1,3-benzoxazol-2-yl)acetamide
• SMILES: C=NN(CC(=O)Nc1nc2cc(OC)c(Cl)cc2o1)c1c(N)n(C)c(=O)n(C)c1=O
• InChI: InChI=1S/C17H18ClN7O5/c1-20-25(13-14(19)23(2)17(28)24(3)15(13)27)7-12(26)22-16-21-9-6-10(29-4)8(18)5-11(9)30-16/h5-6H,1,7,19H2,2-4H3,(H,21,22,26)
• InChIKey: GZDWXOAXFNBYKI-UHFFFAOYSA-N
• XLogP: 0.53
• TPSA: 149.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.83
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-(methylideneamino)amino]-N-(6-chloro-5-methoxy-1,3-benzoxazol-2-yl)acetamide?

The IUPAC name of 2-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-(methylideneamino)amino]-N-(6-chloro-5-methoxy-1,3-benzoxazol-2-yl)acetamide (CID 70943291) is 2-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-(methylideneamino)amino]-N-(6-chloro-5-methoxy-1,3-benzoxazol-2-yl)acetamide.

What is the SMILES notation for 2-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-(methylideneamino)amino]-N-(6-chloro-5-methoxy-1,3-benzoxazol-2-yl)acetamide?

The canonical SMILES for 2-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-(methylideneamino)amino]-N-(6-chloro-5-methoxy-1,3-benzoxazol-2-yl)acetamide is C=NN(CC(=O)Nc1nc2cc(OC)c(Cl)cc2o1)c1c(N)n(C)c(=O)n(C)c1=O.

What is the InChIKey of 2-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-(methylideneamino)amino]-N-(6-chloro-5-methoxy-1,3-benzoxazol-2-yl)acetamide?

The InChIKey is GZDWXOAXFNBYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN7O5/c1-20-25(13-14(19)23(2)17(28)24(3)15(13)27)7-12(26)22-16-21-9-6-10(29-4)8(18)5-11(9)30-16/h5-6H,1,7,19H2,2-4H3,(H,21,22,26).

What are the key properties of 2-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-(methylideneamino)amino]-N-(6-chloro-5-methoxy-1,3-benzoxazol-2-yl)acetamide?

2-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-(methylideneamino)amino]-N-(6-chloro-5-methoxy-1,3-benzoxazol-2-yl)acetamide has a molecular weight of 435.83 g/mol, XLogP of 0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-(methylideneamino)amino]-N-(6-chloro-5-methoxy-1,3-benzoxazol-2-yl)acetamide is sourced from PubChem (CID 70943291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).