8-amino-2-N-[(3-methyl-2-oxo-6,7-dihydro-1,3-benzoxazol-5-yl)methyl]-4-N-oxopyrrolo[1,2-a]pyrimidine-2,4-dicarboxamide

C18H16N6O5 — CID 143342513

IUPAC8-amino-2-N-[(3-methyl-2-oxo-6,7-dihydro-1,3-benzoxazol-5-yl)methyl]-4-N-oxopyrrolo[1,2-a]pyrimidine-2,4-dicarboxamide
SMILESCn1c2c(oc1=O)CCC(CNC(=O)c1cc(C(=O)N=O)n3ccc(N)c3n1)=C2
InChIInChI=1S/C18H16N6O5/c1-23-12-6-9(2-3-14(12)29-18(23)27)8-20-16(25)11-7-13(17(26)22-28)24-5-4-10(19)15(24)21-11/h4-7H,2-3,8,19H2,1H3,(H,20,25)
InChIKeyVDZVWMBFVUMKHT-UHFFFAOYSA-N
MW396.36 g/mol
LogP0.87
Rot. Bonds4

About 8-amino-2-N-[(3-methyl-2-oxo-6,7-dihydro-1,3-benzoxazol-5-yl)methyl]-4-N-oxopyrrolo[1,2-a]pyrimidine-2,4-dicarboxamide

8-amino-2-N-[(3-methyl-2-oxo-6,7-dihydro-1,3-benzoxazol-5-yl)methyl]-4-N-oxopyrrolo[1,2-a]pyrimidine-2,4-dicarboxamide (PubChem CID 143342513) has the molecular formula C18H16N6O5 and a molecular weight of 396.36 g/mol. Its IUPAC name is 8-amino-2-N-[(3-methyl-2-oxo-6,7-dihydro-1,3-benzoxazol-5-yl)methyl]-4-N-oxopyrrolo[1,2-a]pyrimidine-2,4-dicarboxamide.

Molecular Properties

Compound Name8-amino-2-N-[(3-methyl-2-oxo-6,7-dihydro-1,3-benzoxazol-5-yl)methyl]-4-N-oxopyrrolo[1,2-a]pyrimidine-2,4-dicarboxamide
PubChem CID143342513
Molecular FormulaC18H16N6O5
Molecular Weight396.36 g/mol
Exact Mass396.12
IUPAC Name8-amino-2-N-[(3-methyl-2-oxo-6,7-dihydro-1,3-benzoxazol-5-yl)methyl]-4-N-oxopyrrolo[1,2-a]pyrimidine-2,4-dicarboxamide
SMILESCn1c2c(oc1=O)CCC(CNC(=O)c1cc(C(=O)N=O)n3ccc(N)c3n1)=C2
InChIInChI=1S/C18H16N6O5/c1-23-12-6-9(2-3-14(12)29-18(23)27)8-20-16(25)11-7-13(17(26)22-28)24-5-4-10(19)15(24)21-11/h4-7H,2-3,8,19H2,1H3,(H,20,25)
InChIKeyVDZVWMBFVUMKHT-UHFFFAOYSA-N
XLogP0.87
TPSA154.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 8-amino-2-N-[(3-methyl-2-oxo-6,7-dihydro-1,3-benzoxazol-5-yl)methyl]-4-N-oxopyrrolo[1,2-a]pyrimidine-2,4-dicarboxamide with MolForge

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Related Compounds

7-N-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-5-N-[(2-oxo-6,7-dihydro-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 143588407

Frequently Asked Questions

What is the IUPAC name of 8-amino-2-N-[(3-methyl-2-oxo-6,7-dihydro-1,3-benzoxazol-5-yl)methyl]-4-N-oxopyrrolo[1,2-a]pyrimidine-2,4-dicarboxamide?
The IUPAC name of 8-amino-2-N-[(3-methyl-2-oxo-6,7-dihydro-1,3-benzoxazol-5-yl)methyl]-4-N-oxopyrrolo[1,2-a]pyrimidine-2,4-dicarboxamide (CID 143342513) is 8-amino-2-N-[(3-methyl-2-oxo-6,7-dihydro-1,3-benzoxazol-5-yl)methyl]-4-N-oxopyrrolo[1,2-a]pyrimidine-2,4-dicarboxamide.
What is the SMILES notation for 8-amino-2-N-[(3-methyl-2-oxo-6,7-dihydro-1,3-benzoxazol-5-yl)methyl]-4-N-oxopyrrolo[1,2-a]pyrimidine-2,4-dicarboxamide?
The canonical SMILES for 8-amino-2-N-[(3-methyl-2-oxo-6,7-dihydro-1,3-benzoxazol-5-yl)methyl]-4-N-oxopyrrolo[1,2-a]pyrimidine-2,4-dicarboxamide is Cn1c2c(oc1=O)CCC(CNC(=O)c1cc(C(=O)N=O)n3ccc(N)c3n1)=C2.
What is the InChIKey of 8-amino-2-N-[(3-methyl-2-oxo-6,7-dihydro-1,3-benzoxazol-5-yl)methyl]-4-N-oxopyrrolo[1,2-a]pyrimidine-2,4-dicarboxamide?
The InChIKey is VDZVWMBFVUMKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O5/c1-23-12-6-9(2-3-14(12)29-18(23)27)8-20-16(25)11-7-13(17(26)22-28)24-5-4-10(19)15(24)21-11/h4-7H,2-3,8,19H2,1H3,(H,20,25).
What are the key properties of 8-amino-2-N-[(3-methyl-2-oxo-6,7-dihydro-1,3-benzoxazol-5-yl)methyl]-4-N-oxopyrrolo[1,2-a]pyrimidine-2,4-dicarboxamide?
8-amino-2-N-[(3-methyl-2-oxo-6,7-dihydro-1,3-benzoxazol-5-yl)methyl]-4-N-oxopyrrolo[1,2-a]pyrimidine-2,4-dicarboxamide has a molecular weight of 396.36 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-2-N-[(3-methyl-2-oxo-6,7-dihydro-1,3-benzoxazol-5-yl)methyl]-4-N-oxopyrrolo[1,2-a]pyrimidine-2,4-dicarboxamide is sourced from PubChem (CID 143342513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).