1-[5-bromo-6-(2-hydroxyethylamino)pyrimidin-4-yl]-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide

C13H20BrN5O3 — CID 141187903

IUPAC1-[5-bromo-6-(2-hydroxyethylamino)pyrimidin-4-yl]-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCCO)C1CCCN1c1ncnc(NCCO)c1Br
InChIInChI=1S/C13H20BrN5O3/c14-10-11(15-3-6-20)17-8-18-12(10)19-5-1-2-9(19)13(22)16-4-7-21/h8-9,20-21H,1-7H2,(H,16,22)(H,15,17,18)
InChIKeyWPEZAOBPAKEXTA-UHFFFAOYSA-N
MW374.24 g/mol
LogP-0.28
Rot. Bonds7

About 1-[5-bromo-6-(2-hydroxyethylamino)pyrimidin-4-yl]-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide

1-[5-bromo-6-(2-hydroxyethylamino)pyrimidin-4-yl]-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide (PubChem CID 141187903) has the molecular formula C13H20BrN5O3 and a molecular weight of 374.24 g/mol. Its IUPAC name is 1-[5-bromo-6-(2-hydroxyethylamino)pyrimidin-4-yl]-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[5-bromo-6-(2-hydroxyethylamino)pyrimidin-4-yl]-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide
PubChem CID141187903
Molecular FormulaC13H20BrN5O3
Molecular Weight374.24 g/mol
Exact Mass373.07
IUPAC Name1-[5-bromo-6-(2-hydroxyethylamino)pyrimidin-4-yl]-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCCO)C1CCCN1c1ncnc(NCCO)c1Br
InChIInChI=1S/C13H20BrN5O3/c14-10-11(15-3-6-20)17-8-18-12(10)19-5-1-2-9(19)13(22)16-4-7-21/h8-9,20-21H,1-7H2,(H,16,22)(H,15,17,18)
InChIKeyWPEZAOBPAKEXTA-UHFFFAOYSA-N
XLogP-0.28
TPSA110.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.24
LogP ≤ 5-0.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-6-(2-hydroxyethylamino)pyrimidin-4-yl]-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[5-bromo-6-(2-hydroxyethylamino)pyrimidin-4-yl]-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide (CID 141187903) is 1-[5-bromo-6-(2-hydroxyethylamino)pyrimidin-4-yl]-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[5-bromo-6-(2-hydroxyethylamino)pyrimidin-4-yl]-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[5-bromo-6-(2-hydroxyethylamino)pyrimidin-4-yl]-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide is O=C(NCCO)C1CCCN1c1ncnc(NCCO)c1Br.
What is the InChIKey of 1-[5-bromo-6-(2-hydroxyethylamino)pyrimidin-4-yl]-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide?
The InChIKey is WPEZAOBPAKEXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN5O3/c14-10-11(15-3-6-20)17-8-18-12(10)19-5-1-2-9(19)13(22)16-4-7-21/h8-9,20-21H,1-7H2,(H,16,22)(H,15,17,18).
What are the key properties of 1-[5-bromo-6-(2-hydroxyethylamino)pyrimidin-4-yl]-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide?
1-[5-bromo-6-(2-hydroxyethylamino)pyrimidin-4-yl]-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide has a molecular weight of 374.24 g/mol, XLogP of -0.28, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-6-(2-hydroxyethylamino)pyrimidin-4-yl]-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 141187903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).