5-chloro-2-(pyrrolidin-3-ylamino)-1H-pyrimidin-6-one

C8H11ClN4O — CID 127007710

IUPAC5-chloro-2-(pyrrolidin-3-ylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(NC2CCNC2)ncc1Cl
InChIInChI=1S/C8H11ClN4O/c9-6-4-11-8(13-7(6)14)12-5-1-2-10-3-5/h4-5,10H,1-3H2,(H2,11,12,13,14)
InChIKeyNFXSLCDEWCDUMD-UHFFFAOYSA-N
MW214.66 g/mol
LogP0.20
Rot. Bonds2

About 5-chloro-2-(pyrrolidin-3-ylamino)-1H-pyrimidin-6-one

5-chloro-2-(pyrrolidin-3-ylamino)-1H-pyrimidin-6-one (PubChem CID 127007710) has the molecular formula C8H11ClN4O and a molecular weight of 214.66 g/mol. Its IUPAC name is 5-chloro-2-(pyrrolidin-3-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-2-(pyrrolidin-3-ylamino)-1H-pyrimidin-6-one
PubChem CID127007710
Molecular FormulaC8H11ClN4O
Molecular Weight214.66 g/mol
Exact Mass214.06
IUPAC Name5-chloro-2-(pyrrolidin-3-ylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(NC2CCNC2)ncc1Cl
InChIInChI=1S/C8H11ClN4O/c9-6-4-11-8(13-7(6)14)12-5-1-2-10-3-5/h4-5,10H,1-3H2,(H2,11,12,13,14)
InChIKeyNFXSLCDEWCDUMD-UHFFFAOYSA-N
XLogP0.20
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.66
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(pyrrolidin-3-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-2-(pyrrolidin-3-ylamino)-1H-pyrimidin-6-one (CID 127007710) is 5-chloro-2-(pyrrolidin-3-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-2-(pyrrolidin-3-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-2-(pyrrolidin-3-ylamino)-1H-pyrimidin-6-one is O=c1[nH]c(NC2CCNC2)ncc1Cl.
What is the InChIKey of 5-chloro-2-(pyrrolidin-3-ylamino)-1H-pyrimidin-6-one?
The InChIKey is NFXSLCDEWCDUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN4O/c9-6-4-11-8(13-7(6)14)12-5-1-2-10-3-5/h4-5,10H,1-3H2,(H2,11,12,13,14).
What are the key properties of 5-chloro-2-(pyrrolidin-3-ylamino)-1H-pyrimidin-6-one?
5-chloro-2-(pyrrolidin-3-ylamino)-1H-pyrimidin-6-one has a molecular weight of 214.66 g/mol, XLogP of 0.20, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(pyrrolidin-3-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 127007710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).