5-[(chloroamino)methyl]-3-methyl-1,3-benzoxazol-2-one;6,8-diamino-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid

C18H18ClN7O6 — CID 159489674

IUPAC5-[(chloroamino)methyl]-3-methyl-1,3-benzoxazol-2-one;6,8-diamino-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid
SMILESCOC(=O)c1cc(C(=O)O)nc2c(N)nc(N)n12.Cn1c(=O)oc2ccc(CNCl)cc21
InChIInChI=1S/C9H9ClN2O2.C9H9N5O4/c1-12-7-4-6(5-11-10)2-3-8(7)14-9(12)13;1-18-8(17)4-2-3(7(15)16)12-6-5(10)13-9(11)14(4)6/h2-4,11H,5H2,1H3;2H,10H2,1H3,(H2,11,13)(H,15,16)
InChIKeyLYAIOUYBYLOHDZ-UHFFFAOYSA-N
MW463.84 g/mol
LogP0.75
Rot. Bonds4

About 5-[(chloroamino)methyl]-3-methyl-1,3-benzoxazol-2-one;6,8-diamino-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid

5-[(chloroamino)methyl]-3-methyl-1,3-benzoxazol-2-one;6,8-diamino-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid (PubChem CID 159489674) has the molecular formula C18H18ClN7O6 and a molecular weight of 463.84 g/mol. Its IUPAC name is 5-[(chloroamino)methyl]-3-methyl-1,3-benzoxazol-2-one;6,8-diamino-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(chloroamino)methyl]-3-methyl-1,3-benzoxazol-2-one;6,8-diamino-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid
PubChem CID159489674
Molecular FormulaC18H18ClN7O6
Molecular Weight463.84 g/mol
Exact Mass463.10
IUPAC Name5-[(chloroamino)methyl]-3-methyl-1,3-benzoxazol-2-one;6,8-diamino-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid
SMILESCOC(=O)c1cc(C(=O)O)nc2c(N)nc(N)n12.Cn1c(=O)oc2ccc(CNCl)cc21
InChIInChI=1S/C9H9ClN2O2.C9H9N5O4/c1-12-7-4-6(5-11-10)2-3-8(7)14-9(12)13;1-18-8(17)4-2-3(7(15)16)12-6-5(10)13-9(11)14(4)6/h2-4,11H,5H2,1H3;2H,10H2,1H3,(H2,11,13)(H,15,16)
InChIKeyLYAIOUYBYLOHDZ-UHFFFAOYSA-N
XLogP0.75
TPSA193.00 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.84
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

3-amino-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;5-[(chloroamino)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 159125084
3-amino-4-[[5-[(chloroamino)methyl]-2-fluorophenyl]methylamino]cyclobut-3-ene-1,2-dione;6,8-diamino-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid
CID 161000358
5-(aminomethyl)-3-methyl-1,3-benzoxazol-2-one;6,8-diamino-2-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;hydrochloride
CID 161261435
3-amino-5-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 90973986
5-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 90908407
8-carbamoyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid
CID 91477009
3-chloro-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]propanamide
CID 115162534
3-amino-4-[[3-[(chloroamino)methyl]phenyl]methylamino]cyclobut-3-ene-1,2-dione;7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 157258488
5-[[[3-fluoro-5-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid
CID 70310795
1-tert-butyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]urea
CID 110775584
7-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 71172893
methyl 4-[[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)acetyl]amino]benzoate
CID 110774208

Frequently Asked Questions

What is the IUPAC name of 5-[(chloroamino)methyl]-3-methyl-1,3-benzoxazol-2-one;6,8-diamino-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid?
The IUPAC name of 5-[(chloroamino)methyl]-3-methyl-1,3-benzoxazol-2-one;6,8-diamino-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid (CID 159489674) is 5-[(chloroamino)methyl]-3-methyl-1,3-benzoxazol-2-one;6,8-diamino-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 5-[(chloroamino)methyl]-3-methyl-1,3-benzoxazol-2-one;6,8-diamino-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid?
The canonical SMILES for 5-[(chloroamino)methyl]-3-methyl-1,3-benzoxazol-2-one;6,8-diamino-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid is COC(=O)c1cc(C(=O)O)nc2c(N)nc(N)n12.Cn1c(=O)oc2ccc(CNCl)cc21.
What is the InChIKey of 5-[(chloroamino)methyl]-3-methyl-1,3-benzoxazol-2-one;6,8-diamino-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid?
The InChIKey is LYAIOUYBYLOHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O2.C9H9N5O4/c1-12-7-4-6(5-11-10)2-3-8(7)14-9(12)13;1-18-8(17)4-2-3(7(15)16)12-6-5(10)13-9(11)14(4)6/h2-4,11H,5H2,1H3;2H,10H2,1H3,(H2,11,13)(H,15,16).
What are the key properties of 5-[(chloroamino)methyl]-3-methyl-1,3-benzoxazol-2-one;6,8-diamino-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid?
5-[(chloroamino)methyl]-3-methyl-1,3-benzoxazol-2-one;6,8-diamino-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid has a molecular weight of 463.84 g/mol, XLogP of 0.75, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(chloroamino)methyl]-3-methyl-1,3-benzoxazol-2-one;6,8-diamino-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 159489674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).