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

C18H18ClN5O2 — CID 158359971

IUPAC1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-(methoxyamino)-6-methylpyrimidin-2-yl]urea
SMILESCONc1cc(C)nc(NC(=O)Nc2ccc3cc(Cl)c(C)cc3c2)n1
InChIInChI=1S/C18H18ClN5O2/c1-10-6-13-8-14(5-4-12(13)9-15(10)19)21-18(25)23-17-20-11(2)7-16(22-17)24-26-3/h4-9H,1-3H3,(H3,20,21,22,23,24,25)
InChIKeyIBOCSZSCXHUAIY-UHFFFAOYSA-N
MW371.83 g/mol
LogP4.52
Rot. Bonds4

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

1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-(methoxyamino)-6-methylpyrimidin-2-yl]urea (PubChem CID 158359971) has the molecular formula C18H18ClN5O2 and a molecular weight of 371.83 g/mol. Its IUPAC name is 1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-(methoxyamino)-6-methylpyrimidin-2-yl]urea.

Molecular Properties

Compound Name1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-(methoxyamino)-6-methylpyrimidin-2-yl]urea
PubChem CID158359971
Molecular FormulaC18H18ClN5O2
Molecular Weight371.83 g/mol
Exact Mass371.11
IUPAC Name1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-(methoxyamino)-6-methylpyrimidin-2-yl]urea
SMILESCONc1cc(C)nc(NC(=O)Nc2ccc3cc(Cl)c(C)cc3c2)n1
InChIInChI=1S/C18H18ClN5O2/c1-10-6-13-8-14(5-4-12(13)9-15(10)19)21-18(25)23-17-20-11(2)7-16(22-17)24-26-3/h4-9H,1-3H3,(H3,20,21,22,23,24,25)
InChIKeyIBOCSZSCXHUAIY-UHFFFAOYSA-N
XLogP4.52
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.83
LogP ≤ 54.52
H-Bond Donors ≤ 53
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-(methoxyamino)-6-methylpyrimidin-2-yl]urea?
The IUPAC name of 1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-(methoxyamino)-6-methylpyrimidin-2-yl]urea (CID 158359971) is 1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-(methoxyamino)-6-methylpyrimidin-2-yl]urea.
What is the SMILES notation for 1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-(methoxyamino)-6-methylpyrimidin-2-yl]urea?
The canonical SMILES for 1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-(methoxyamino)-6-methylpyrimidin-2-yl]urea is CONc1cc(C)nc(NC(=O)Nc2ccc3cc(Cl)c(C)cc3c2)n1.
What is the InChIKey of 1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-(methoxyamino)-6-methylpyrimidin-2-yl]urea?
The InChIKey is IBOCSZSCXHUAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O2/c1-10-6-13-8-14(5-4-12(13)9-15(10)19)21-18(25)23-17-20-11(2)7-16(22-17)24-26-3/h4-9H,1-3H3,(H3,20,21,22,23,24,25).
What are the key properties of 1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-(methoxyamino)-6-methylpyrimidin-2-yl]urea?
1-(6-chloro-7-methylnaphthalen-2-yl)-3-[4-(methoxyamino)-6-methylpyrimidin-2-yl]urea has a molecular weight of 371.83 g/mol, XLogP of 4.52, 4 rotatable bonds, 3 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-(methoxyamino)-6-methylpyrimidin-2-yl]urea is sourced from PubChem (CID 158359971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).