methyl 2-[2-[(2-cyclopropyl-2-hydroxyethyl)amino]pyrimidin-4-yl]acetate

C12H17N3O3 — CID 119036927

IUPACmethyl 2-[2-[(2-cyclopropyl-2-hydroxyethyl)amino]pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1ccnc(NCC(O)C2CC2)n1
InChIInChI=1S/C12H17N3O3/c1-18-11(17)6-9-4-5-13-12(15-9)14-7-10(16)8-2-3-8/h4-5,8,10,16H,2-3,6-7H2,1H3,(H,13,14,15)
InChIKeyCJQKQQQMHVZKFR-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.37
Rot. Bonds6

About methyl 2-[2-[(2-cyclopropyl-2-hydroxyethyl)amino]pyrimidin-4-yl]acetate

methyl 2-[2-[(2-cyclopropyl-2-hydroxyethyl)amino]pyrimidin-4-yl]acetate (PubChem CID 119036927) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is methyl 2-[2-[(2-cyclopropyl-2-hydroxyethyl)amino]pyrimidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(2-cyclopropyl-2-hydroxyethyl)amino]pyrimidin-4-yl]acetate
PubChem CID119036927
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Namemethyl 2-[2-[(2-cyclopropyl-2-hydroxyethyl)amino]pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1ccnc(NCC(O)C2CC2)n1
InChIInChI=1S/C12H17N3O3/c1-18-11(17)6-9-4-5-13-12(15-9)14-7-10(16)8-2-3-8/h4-5,8,10,16H,2-3,6-7H2,1H3,(H,13,14,15)
InChIKeyCJQKQQQMHVZKFR-UHFFFAOYSA-N
XLogP0.37
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2-cyclopropyl-2-hydroxyethyl)amino]pyrimidin-4-yl]acetate?
The IUPAC name of methyl 2-[2-[(2-cyclopropyl-2-hydroxyethyl)amino]pyrimidin-4-yl]acetate (CID 119036927) is methyl 2-[2-[(2-cyclopropyl-2-hydroxyethyl)amino]pyrimidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[(2-cyclopropyl-2-hydroxyethyl)amino]pyrimidin-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[(2-cyclopropyl-2-hydroxyethyl)amino]pyrimidin-4-yl]acetate is COC(=O)Cc1ccnc(NCC(O)C2CC2)n1.
What is the InChIKey of methyl 2-[2-[(2-cyclopropyl-2-hydroxyethyl)amino]pyrimidin-4-yl]acetate?
The InChIKey is CJQKQQQMHVZKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-18-11(17)6-9-4-5-13-12(15-9)14-7-10(16)8-2-3-8/h4-5,8,10,16H,2-3,6-7H2,1H3,(H,13,14,15).
What are the key properties of methyl 2-[2-[(2-cyclopropyl-2-hydroxyethyl)amino]pyrimidin-4-yl]acetate?
methyl 2-[2-[(2-cyclopropyl-2-hydroxyethyl)amino]pyrimidin-4-yl]acetate has a molecular weight of 251.29 g/mol, XLogP of 0.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(2-cyclopropyl-2-hydroxyethyl)amino]pyrimidin-4-yl]acetate is sourced from PubChem (CID 119036927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).