5-chloro-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-1H-pyrimidin-6-one

C11H15ClN4O — CID 136975018

IUPAC5-chloro-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2CCN3CCCC23)c1Cl
InChIInChI=1S/C11H15ClN4O/c12-9-10(13-6-14-11(9)17)15-7-3-5-16-4-1-2-8(7)16/h6-8H,1-5H2,(H2,13,14,15,17)
InChIKeyDCOYBPKYZRQUFU-UHFFFAOYSA-N
MW254.72 g/mol
LogP1.07
Rot. Bonds2

About 5-chloro-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-1H-pyrimidin-6-one

5-chloro-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-1H-pyrimidin-6-one (PubChem CID 136975018) has the molecular formula C11H15ClN4O and a molecular weight of 254.72 g/mol. Its IUPAC name is 5-chloro-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-1H-pyrimidin-6-one
PubChem CID136975018
Molecular FormulaC11H15ClN4O
Molecular Weight254.72 g/mol
Exact Mass254.09
IUPAC Name5-chloro-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2CCN3CCCC23)c1Cl
InChIInChI=1S/C11H15ClN4O/c12-9-10(13-6-14-11(9)17)15-7-3-5-16-4-1-2-8(7)16/h6-8H,1-5H2,(H2,13,14,15,17)
InChIKeyDCOYBPKYZRQUFU-UHFFFAOYSA-N
XLogP1.07
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-1H-pyrimidin-6-one (CID 136975018) is 5-chloro-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-1H-pyrimidin-6-one is O=c1[nH]cnc(NC2CCN3CCCC23)c1Cl.
What is the InChIKey of 5-chloro-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-1H-pyrimidin-6-one?
The InChIKey is DCOYBPKYZRQUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN4O/c12-9-10(13-6-14-11(9)17)15-7-3-5-16-4-1-2-8(7)16/h6-8H,1-5H2,(H2,13,14,15,17).
What are the key properties of 5-chloro-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-1H-pyrimidin-6-one?
5-chloro-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-1H-pyrimidin-6-one has a molecular weight of 254.72 g/mol, XLogP of 1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136975018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).