1-tert-butyl-3-[6-[(2-methoxyphenyl)methoxy]pyrimidin-4-yl]urea

C17H22N4O3 — CID 71795843

IUPAC1-tert-butyl-3-[6-[(2-methoxyphenyl)methoxy]pyrimidin-4-yl]urea
SMILESCOc1ccccc1COc1cc(NC(=O)NC(C)(C)C)ncn1
InChIInChI=1S/C17H22N4O3/c1-17(2,3)21-16(22)20-14-9-15(19-11-18-14)24-10-12-7-5-6-8-13(12)23-4/h5-9,11H,10H2,1-4H3,(H2,18,19,20,21,22)
InChIKeyJKGFFLZJFZEPKE-UHFFFAOYSA-N
MW330.39 g/mol
LogP2.98
Rot. Bonds5

About 1-tert-butyl-3-[6-[(2-methoxyphenyl)methoxy]pyrimidin-4-yl]urea

1-tert-butyl-3-[6-[(2-methoxyphenyl)methoxy]pyrimidin-4-yl]urea (PubChem CID 71795843) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 1-tert-butyl-3-[6-[(2-methoxyphenyl)methoxy]pyrimidin-4-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[6-[(2-methoxyphenyl)methoxy]pyrimidin-4-yl]urea
PubChem CID71795843
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name1-tert-butyl-3-[6-[(2-methoxyphenyl)methoxy]pyrimidin-4-yl]urea
SMILESCOc1ccccc1COc1cc(NC(=O)NC(C)(C)C)ncn1
InChIInChI=1S/C17H22N4O3/c1-17(2,3)21-16(22)20-14-9-15(19-11-18-14)24-10-12-7-5-6-8-13(12)23-4/h5-9,11H,10H2,1-4H3,(H2,18,19,20,21,22)
InChIKeyJKGFFLZJFZEPKE-UHFFFAOYSA-N
XLogP2.98
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[6-[(2-methoxyphenyl)methoxy]pyrimidin-4-yl]urea?
The IUPAC name of 1-tert-butyl-3-[6-[(2-methoxyphenyl)methoxy]pyrimidin-4-yl]urea (CID 71795843) is 1-tert-butyl-3-[6-[(2-methoxyphenyl)methoxy]pyrimidin-4-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[6-[(2-methoxyphenyl)methoxy]pyrimidin-4-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[6-[(2-methoxyphenyl)methoxy]pyrimidin-4-yl]urea is COc1ccccc1COc1cc(NC(=O)NC(C)(C)C)ncn1.
What is the InChIKey of 1-tert-butyl-3-[6-[(2-methoxyphenyl)methoxy]pyrimidin-4-yl]urea?
The InChIKey is JKGFFLZJFZEPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-17(2,3)21-16(22)20-14-9-15(19-11-18-14)24-10-12-7-5-6-8-13(12)23-4/h5-9,11H,10H2,1-4H3,(H2,18,19,20,21,22).
What are the key properties of 1-tert-butyl-3-[6-[(2-methoxyphenyl)methoxy]pyrimidin-4-yl]urea?
1-tert-butyl-3-[6-[(2-methoxyphenyl)methoxy]pyrimidin-4-yl]urea has a molecular weight of 330.39 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[6-[(2-methoxyphenyl)methoxy]pyrimidin-4-yl]urea is sourced from PubChem (CID 71795843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).