5-bromo-4-[cyclopropyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one

C12H17BrN4O — CID 136672453

IUPAC5-bromo-4-[cyclopropyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N(CC2CCCN2)C2CC2)c1Br
InChIInChI=1S/C12H17BrN4O/c13-10-11(15-7-16-12(10)18)17(9-3-4-9)6-8-2-1-5-14-8/h7-9,14H,1-6H2,(H,15,16,18)
InChIKeyIIJDXKRGGKRDFL-UHFFFAOYSA-N
MW313.20 g/mol
LogP1.25
Rot. Bonds4

About 5-bromo-4-[cyclopropyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one

5-bromo-4-[cyclopropyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one (PubChem CID 136672453) has the molecular formula C12H17BrN4O and a molecular weight of 313.20 g/mol. Its IUPAC name is 5-bromo-4-[cyclopropyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[cyclopropyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
PubChem CID136672453
Molecular FormulaC12H17BrN4O
Molecular Weight313.20 g/mol
Exact Mass312.06
IUPAC Name5-bromo-4-[cyclopropyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N(CC2CCCN2)C2CC2)c1Br
InChIInChI=1S/C12H17BrN4O/c13-10-11(15-7-16-12(10)18)17(9-3-4-9)6-8-2-1-5-14-8/h7-9,14H,1-6H2,(H,15,16,18)
InChIKeyIIJDXKRGGKRDFL-UHFFFAOYSA-N
XLogP1.25
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[cyclopropyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[cyclopropyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one (CID 136672453) is 5-bromo-4-[cyclopropyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[cyclopropyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[cyclopropyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one is O=c1[nH]cnc(N(CC2CCCN2)C2CC2)c1Br.
What is the InChIKey of 5-bromo-4-[cyclopropyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one?
The InChIKey is IIJDXKRGGKRDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O/c13-10-11(15-7-16-12(10)18)17(9-3-4-9)6-8-2-1-5-14-8/h7-9,14H,1-6H2,(H,15,16,18).
What are the key properties of 5-bromo-4-[cyclopropyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one?
5-bromo-4-[cyclopropyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one has a molecular weight of 313.20 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[cyclopropyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136672453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).