1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]urea

C17H16ClN5O2 — CID 158359970

IUPAC1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]urea
SMILESCc1cc(NO)nc(NC(=O)Nc2ccc3cc(Cl)c(C)cc3c2)n1
InChIInChI=1S/C17H16ClN5O2/c1-9-5-12-7-13(4-3-11(12)8-14(9)18)20-17(24)22-16-19-10(2)6-15(21-16)23-25/h3-8,25H,1-2H3,(H3,19,20,21,22,23,24)
InChIKeyQAPMXSHENLOGPO-UHFFFAOYSA-N
MW357.80 g/mol
LogP4.35
Rot. Bonds3

About 1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]urea

1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]urea (PubChem CID 158359970) has the molecular formula C17H16ClN5O2 and a molecular weight of 357.80 g/mol. Its IUPAC name is 1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]urea.

Molecular Properties

Compound Name1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]urea
PubChem CID158359970
Molecular FormulaC17H16ClN5O2
Molecular Weight357.80 g/mol
Exact Mass357.10
IUPAC Name1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]urea
SMILESCc1cc(NO)nc(NC(=O)Nc2ccc3cc(Cl)c(C)cc3c2)n1
InChIInChI=1S/C17H16ClN5O2/c1-9-5-12-7-13(4-3-11(12)8-14(9)18)20-17(24)22-16-19-10(2)6-15(21-16)23-25/h3-8,25H,1-2H3,(H3,19,20,21,22,23,24)
InChIKeyQAPMXSHENLOGPO-UHFFFAOYSA-N
XLogP4.35
TPSA99.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]urea?
The IUPAC name of 1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]urea (CID 158359970) is 1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]urea.
What is the SMILES notation for 1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]urea?
The canonical SMILES for 1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]urea is Cc1cc(NO)nc(NC(=O)Nc2ccc3cc(Cl)c(C)cc3c2)n1.
What is the InChIKey of 1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]urea?
The InChIKey is QAPMXSHENLOGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O2/c1-9-5-12-7-13(4-3-11(12)8-14(9)18)20-17(24)22-16-19-10(2)6-15(21-16)23-25/h3-8,25H,1-2H3,(H3,19,20,21,22,23,24).
What are the key properties of 1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]urea?
1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]urea has a molecular weight of 357.80 g/mol, XLogP of 4.35, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]urea is sourced from PubChem (CID 158359970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).