(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-pyrrolidin-1-ylbut-2-en-1-one

C12H15ClN4OS — CID 6476882

IUPAC(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-pyrrolidin-1-ylbut-2-en-1-one
SMILESNc1cc(Cl)nc(SC/C=C/C(=O)N2CCCC2)n1
InChIInChI=1S/C12H15ClN4OS/c13-9-8-10(14)16-12(15-9)19-7-3-4-11(18)17-5-1-2-6-17/h3-4,8H,1-2,5-7H2,(H2,14,15,16)/b4-3+
InChIKeyNRTBNQSBXMHVGW-ONEGZZNKSA-N
MW298.80 g/mol
LogP1.98
Rot. Bonds4

About (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-pyrrolidin-1-ylbut-2-en-1-one

(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-pyrrolidin-1-ylbut-2-en-1-one (PubChem CID 6476882) has the molecular formula C12H15ClN4OS and a molecular weight of 298.80 g/mol. Its IUPAC name is (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-pyrrolidin-1-ylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-pyrrolidin-1-ylbut-2-en-1-one
PubChem CID6476882
Molecular FormulaC12H15ClN4OS
Molecular Weight298.80 g/mol
Exact Mass298.07
IUPAC Name(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-pyrrolidin-1-ylbut-2-en-1-one
SMILESNc1cc(Cl)nc(SC/C=C/C(=O)N2CCCC2)n1
InChIInChI=1S/C12H15ClN4OS/c13-9-8-10(14)16-12(15-9)19-7-3-4-11(18)17-5-1-2-6-17/h3-4,8H,1-2,5-7H2,(H2,14,15,16)/b4-3+
InChIKeyNRTBNQSBXMHVGW-ONEGZZNKSA-N
XLogP1.98
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.80
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-pyrrolidin-1-ylbut-2-en-1-one?
The IUPAC name of (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-pyrrolidin-1-ylbut-2-en-1-one (CID 6476882) is (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-pyrrolidin-1-ylbut-2-en-1-one.
What is the SMILES notation for (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-pyrrolidin-1-ylbut-2-en-1-one?
The canonical SMILES for (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-pyrrolidin-1-ylbut-2-en-1-one is Nc1cc(Cl)nc(SC/C=C/C(=O)N2CCCC2)n1.
What is the InChIKey of (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-pyrrolidin-1-ylbut-2-en-1-one?
The InChIKey is NRTBNQSBXMHVGW-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H15ClN4OS/c13-9-8-10(14)16-12(15-9)19-7-3-4-11(18)17-5-1-2-6-17/h3-4,8H,1-2,5-7H2,(H2,14,15,16)/b4-3+.
What are the key properties of (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-pyrrolidin-1-ylbut-2-en-1-one?
(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-pyrrolidin-1-ylbut-2-en-1-one has a molecular weight of 298.80 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-pyrrolidin-1-ylbut-2-en-1-one is sourced from PubChem (CID 6476882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).