4-[3-(2-aminoethyl)pyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one

C10H15ClN4O — CID 136929470

IUPAC4-[3-(2-aminoethyl)pyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one
SMILESNCCC1CCN(c2nc[nH]c(=O)c2Cl)C1
InChIInChI=1S/C10H15ClN4O/c11-8-9(13-6-14-10(8)16)15-4-2-7(5-15)1-3-12/h6-7H,1-5,12H2,(H,13,14,16)
InChIKeyKBVICDLSNNACIB-UHFFFAOYSA-N
MW242.71 g/mol
LogP0.60
Rot. Bonds3

About 4-[3-(2-aminoethyl)pyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one

4-[3-(2-aminoethyl)pyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one (PubChem CID 136929470) has the molecular formula C10H15ClN4O and a molecular weight of 242.71 g/mol. Its IUPAC name is 4-[3-(2-aminoethyl)pyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[3-(2-aminoethyl)pyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one
PubChem CID136929470
Molecular FormulaC10H15ClN4O
Molecular Weight242.71 g/mol
Exact Mass242.09
IUPAC Name4-[3-(2-aminoethyl)pyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one
SMILESNCCC1CCN(c2nc[nH]c(=O)c2Cl)C1
InChIInChI=1S/C10H15ClN4O/c11-8-9(13-6-14-10(8)16)15-4-2-7(5-15)1-3-12/h6-7H,1-5,12H2,(H,13,14,16)
InChIKeyKBVICDLSNNACIB-UHFFFAOYSA-N
XLogP0.60
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.71
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-aminoethyl)pyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one?
The IUPAC name of 4-[3-(2-aminoethyl)pyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one (CID 136929470) is 4-[3-(2-aminoethyl)pyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[3-(2-aminoethyl)pyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 4-[3-(2-aminoethyl)pyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one is NCCC1CCN(c2nc[nH]c(=O)c2Cl)C1.
What is the InChIKey of 4-[3-(2-aminoethyl)pyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one?
The InChIKey is KBVICDLSNNACIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN4O/c11-8-9(13-6-14-10(8)16)15-4-2-7(5-15)1-3-12/h6-7H,1-5,12H2,(H,13,14,16).
What are the key properties of 4-[3-(2-aminoethyl)pyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one?
4-[3-(2-aminoethyl)pyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one has a molecular weight of 242.71 g/mol, XLogP of 0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-aminoethyl)pyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 136929470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).