4-amino-N'-hydroxy-2-[(2-oxochromen-6-yl)amino]-6-phenylpyrimidine-5-carboximidamide

C20H16N6O3 — CID 56670324

IUPAC4-amino-N'-hydroxy-2-[(2-oxochromen-6-yl)amino]-6-phenylpyrimidine-5-carboximidamide
SMILESN/C(=N/O)c1c(N)nc(Nc2ccc3oc(=O)ccc3c2)nc1-c1ccccc1
InChIInChI=1S/C20H16N6O3/c21-18-16(19(22)26-28)17(11-4-2-1-3-5-11)24-20(25-18)23-13-7-8-14-12(10-13)6-9-15(27)29-14/h1-10,28H,(H2,22,26)(H3,21,23,24,25)
InChIKeyOKLNQACMOWABAN-UHFFFAOYSA-N
MW388.39 g/mol
LogP2.67
Rot. Bonds4

About 4-amino-N'-hydroxy-2-[(2-oxochromen-6-yl)amino]-6-phenylpyrimidine-5-carboximidamide

4-amino-N'-hydroxy-2-[(2-oxochromen-6-yl)amino]-6-phenylpyrimidine-5-carboximidamide (PubChem CID 56670324) has the molecular formula C20H16N6O3 and a molecular weight of 388.39 g/mol. Its IUPAC name is 4-amino-N'-hydroxy-2-[(2-oxochromen-6-yl)amino]-6-phenylpyrimidine-5-carboximidamide.

Molecular Properties

Compound Name4-amino-N'-hydroxy-2-[(2-oxochromen-6-yl)amino]-6-phenylpyrimidine-5-carboximidamide
PubChem CID56670324
Molecular FormulaC20H16N6O3
Molecular Weight388.39 g/mol
Exact Mass388.13
IUPAC Name4-amino-N'-hydroxy-2-[(2-oxochromen-6-yl)amino]-6-phenylpyrimidine-5-carboximidamide
SMILESN/C(=N/O)c1c(N)nc(Nc2ccc3oc(=O)ccc3c2)nc1-c1ccccc1
InChIInChI=1S/C20H16N6O3/c21-18-16(19(22)26-28)17(11-4-2-1-3-5-11)24-20(25-18)23-13-7-8-14-12(10-13)6-9-15(27)29-14/h1-10,28H,(H2,22,26)(H3,21,23,24,25)
InChIKeyOKLNQACMOWABAN-UHFFFAOYSA-N
XLogP2.67
TPSA152.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 4-amino-N'-hydroxy-2-[(2-oxochromen-6-yl)amino]-6-phenylpyrimidine-5-carboximidamide?
The IUPAC name of 4-amino-N'-hydroxy-2-[(2-oxochromen-6-yl)amino]-6-phenylpyrimidine-5-carboximidamide (CID 56670324) is 4-amino-N'-hydroxy-2-[(2-oxochromen-6-yl)amino]-6-phenylpyrimidine-5-carboximidamide.
What is the SMILES notation for 4-amino-N'-hydroxy-2-[(2-oxochromen-6-yl)amino]-6-phenylpyrimidine-5-carboximidamide?
The canonical SMILES for 4-amino-N'-hydroxy-2-[(2-oxochromen-6-yl)amino]-6-phenylpyrimidine-5-carboximidamide is N/C(=N/O)c1c(N)nc(Nc2ccc3oc(=O)ccc3c2)nc1-c1ccccc1.
What is the InChIKey of 4-amino-N'-hydroxy-2-[(2-oxochromen-6-yl)amino]-6-phenylpyrimidine-5-carboximidamide?
The InChIKey is OKLNQACMOWABAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O3/c21-18-16(19(22)26-28)17(11-4-2-1-3-5-11)24-20(25-18)23-13-7-8-14-12(10-13)6-9-15(27)29-14/h1-10,28H,(H2,22,26)(H3,21,23,24,25).
What are the key properties of 4-amino-N'-hydroxy-2-[(2-oxochromen-6-yl)amino]-6-phenylpyrimidine-5-carboximidamide?
4-amino-N'-hydroxy-2-[(2-oxochromen-6-yl)amino]-6-phenylpyrimidine-5-carboximidamide has a molecular weight of 388.39 g/mol, XLogP of 2.67, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N'-hydroxy-2-[(2-oxochromen-6-yl)amino]-6-phenylpyrimidine-5-carboximidamide is sourced from PubChem (CID 56670324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).