1-amino-1-[4-[amino(carbamoyl)amino]-2-[4-(3,5-dimethoxyphenyl)-1,3-oxazol-5-yl]-5-methoxyphenyl]urea

C20H23N7O6 — CID 175284915

IUPAC1-amino-1-[4-[amino(carbamoyl)amino]-2-[4-(3,5-dimethoxyphenyl)-1,3-oxazol-5-yl]-5-methoxyphenyl]urea
SMILESCOc1cc(OC)cc(-c2ncoc2-c2cc(N(N)C(N)=O)c(OC)cc2N(N)C(N)=O)c1
InChIInChI=1S/C20H23N7O6/c1-30-11-4-10(5-12(6-11)31-2)17-18(33-9-25-17)13-7-15(27(24)20(22)29)16(32-3)8-14(13)26(23)19(21)28/h4-9H,23-24H2,1-3H3,(H2,21,28)(H2,22,29)
InChIKeyMFBLKMINRZFBHE-UHFFFAOYSA-N
MW457.45 g/mol
LogP1.55
Rot. Bonds7

About 1-amino-1-[4-[amino(carbamoyl)amino]-2-[4-(3,5-dimethoxyphenyl)-1,3-oxazol-5-yl]-5-methoxyphenyl]urea

1-amino-1-[4-[amino(carbamoyl)amino]-2-[4-(3,5-dimethoxyphenyl)-1,3-oxazol-5-yl]-5-methoxyphenyl]urea (PubChem CID 175284915) has the molecular formula C20H23N7O6 and a molecular weight of 457.45 g/mol. Its IUPAC name is 1-amino-1-[4-[amino(carbamoyl)amino]-2-[4-(3,5-dimethoxyphenyl)-1,3-oxazol-5-yl]-5-methoxyphenyl]urea.

Molecular Properties

Compound Name1-amino-1-[4-[amino(carbamoyl)amino]-2-[4-(3,5-dimethoxyphenyl)-1,3-oxazol-5-yl]-5-methoxyphenyl]urea
PubChem CID175284915
Molecular FormulaC20H23N7O6
Molecular Weight457.45 g/mol
Exact Mass457.17
IUPAC Name1-amino-1-[4-[amino(carbamoyl)amino]-2-[4-(3,5-dimethoxyphenyl)-1,3-oxazol-5-yl]-5-methoxyphenyl]urea
SMILESCOc1cc(OC)cc(-c2ncoc2-c2cc(N(N)C(N)=O)c(OC)cc2N(N)C(N)=O)c1
InChIInChI=1S/C20H23N7O6/c1-30-11-4-10(5-12(6-11)31-2)17-18(33-9-25-17)13-7-15(27(24)20(22)29)16(32-3)8-14(13)26(23)19(21)28/h4-9H,23-24H2,1-3H3,(H2,21,28)(H2,22,29)
InChIKeyMFBLKMINRZFBHE-UHFFFAOYSA-N
XLogP1.55
TPSA198.42 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-1-[4-[amino(carbamoyl)amino]-2-[4-(3,5-dimethoxyphenyl)-1,3-oxazol-5-yl]-5-methoxyphenyl]urea?
The IUPAC name of 1-amino-1-[4-[amino(carbamoyl)amino]-2-[4-(3,5-dimethoxyphenyl)-1,3-oxazol-5-yl]-5-methoxyphenyl]urea (CID 175284915) is 1-amino-1-[4-[amino(carbamoyl)amino]-2-[4-(3,5-dimethoxyphenyl)-1,3-oxazol-5-yl]-5-methoxyphenyl]urea.
What is the SMILES notation for 1-amino-1-[4-[amino(carbamoyl)amino]-2-[4-(3,5-dimethoxyphenyl)-1,3-oxazol-5-yl]-5-methoxyphenyl]urea?
The canonical SMILES for 1-amino-1-[4-[amino(carbamoyl)amino]-2-[4-(3,5-dimethoxyphenyl)-1,3-oxazol-5-yl]-5-methoxyphenyl]urea is COc1cc(OC)cc(-c2ncoc2-c2cc(N(N)C(N)=O)c(OC)cc2N(N)C(N)=O)c1.
What is the InChIKey of 1-amino-1-[4-[amino(carbamoyl)amino]-2-[4-(3,5-dimethoxyphenyl)-1,3-oxazol-5-yl]-5-methoxyphenyl]urea?
The InChIKey is MFBLKMINRZFBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O6/c1-30-11-4-10(5-12(6-11)31-2)17-18(33-9-25-17)13-7-15(27(24)20(22)29)16(32-3)8-14(13)26(23)19(21)28/h4-9H,23-24H2,1-3H3,(H2,21,28)(H2,22,29).
What are the key properties of 1-amino-1-[4-[amino(carbamoyl)amino]-2-[4-(3,5-dimethoxyphenyl)-1,3-oxazol-5-yl]-5-methoxyphenyl]urea?
1-amino-1-[4-[amino(carbamoyl)amino]-2-[4-(3,5-dimethoxyphenyl)-1,3-oxazol-5-yl]-5-methoxyphenyl]urea has a molecular weight of 457.45 g/mol, XLogP of 1.55, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-[4-[amino(carbamoyl)amino]-2-[4-(3,5-dimethoxyphenyl)-1,3-oxazol-5-yl]-5-methoxyphenyl]urea is sourced from PubChem (CID 175284915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).