1-(1-hydroxy-3,3-dimethylbutan-2-yl)-3-[4-(methoxymethyl)pyrimidin-2-yl]urea

C13H22N4O3 — CID 136572865

IUPAC1-(1-hydroxy-3,3-dimethylbutan-2-yl)-3-[4-(methoxymethyl)pyrimidin-2-yl]urea
SMILESCOCc1ccnc(NC(=O)NC(CO)C(C)(C)C)n1
InChIInChI=1S/C13H22N4O3/c1-13(2,3)10(7-18)16-12(19)17-11-14-6-5-9(15-11)8-20-4/h5-6,10,18H,7-8H2,1-4H3,(H2,14,15,16,17,19)
InChIKeyMDYWHWUDFMODRD-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.15
Rot. Bonds5

About 1-(1-hydroxy-3,3-dimethylbutan-2-yl)-3-[4-(methoxymethyl)pyrimidin-2-yl]urea

1-(1-hydroxy-3,3-dimethylbutan-2-yl)-3-[4-(methoxymethyl)pyrimidin-2-yl]urea (PubChem CID 136572865) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 1-(1-hydroxy-3,3-dimethylbutan-2-yl)-3-[4-(methoxymethyl)pyrimidin-2-yl]urea.

Molecular Properties

Compound Name1-(1-hydroxy-3,3-dimethylbutan-2-yl)-3-[4-(methoxymethyl)pyrimidin-2-yl]urea
PubChem CID136572865
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name1-(1-hydroxy-3,3-dimethylbutan-2-yl)-3-[4-(methoxymethyl)pyrimidin-2-yl]urea
SMILESCOCc1ccnc(NC(=O)NC(CO)C(C)(C)C)n1
InChIInChI=1S/C13H22N4O3/c1-13(2,3)10(7-18)16-12(19)17-11-14-6-5-9(15-11)8-20-4/h5-6,10,18H,7-8H2,1-4H3,(H2,14,15,16,17,19)
InChIKeyMDYWHWUDFMODRD-UHFFFAOYSA-N
XLogP1.15
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-3,3-dimethylbutan-2-yl)-3-[4-(methoxymethyl)pyrimidin-2-yl]urea?
The IUPAC name of 1-(1-hydroxy-3,3-dimethylbutan-2-yl)-3-[4-(methoxymethyl)pyrimidin-2-yl]urea (CID 136572865) is 1-(1-hydroxy-3,3-dimethylbutan-2-yl)-3-[4-(methoxymethyl)pyrimidin-2-yl]urea.
What is the SMILES notation for 1-(1-hydroxy-3,3-dimethylbutan-2-yl)-3-[4-(methoxymethyl)pyrimidin-2-yl]urea?
The canonical SMILES for 1-(1-hydroxy-3,3-dimethylbutan-2-yl)-3-[4-(methoxymethyl)pyrimidin-2-yl]urea is COCc1ccnc(NC(=O)NC(CO)C(C)(C)C)n1.
What is the InChIKey of 1-(1-hydroxy-3,3-dimethylbutan-2-yl)-3-[4-(methoxymethyl)pyrimidin-2-yl]urea?
The InChIKey is MDYWHWUDFMODRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-13(2,3)10(7-18)16-12(19)17-11-14-6-5-9(15-11)8-20-4/h5-6,10,18H,7-8H2,1-4H3,(H2,14,15,16,17,19).
What are the key properties of 1-(1-hydroxy-3,3-dimethylbutan-2-yl)-3-[4-(methoxymethyl)pyrimidin-2-yl]urea?
1-(1-hydroxy-3,3-dimethylbutan-2-yl)-3-[4-(methoxymethyl)pyrimidin-2-yl]urea has a molecular weight of 282.34 g/mol, XLogP of 1.15, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-3,3-dimethylbutan-2-yl)-3-[4-(methoxymethyl)pyrimidin-2-yl]urea is sourced from PubChem (CID 136572865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).