(4-chloro-1H-pyrrol-2-yl)-[4-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-2-yl]piperazin-1-yl]methanone

C15H19ClN6O2S — CID 166306444

IUPAC(4-chloro-1H-pyrrol-2-yl)-[4-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCS(C)(=O)=Nc1cnc(N2CCN(C(=O)c3cc(Cl)c[nH]3)CC2)nc1
InChIInChI=1S/C15H19ClN6O2S/c1-25(2,24)20-12-9-18-15(19-10-12)22-5-3-21(4-6-22)14(23)13-7-11(16)8-17-13/h7-10,17H,3-6H2,1-2H3
InChIKeyNBXOTWRQCGLEOZ-UHFFFAOYSA-N
MW382.88 g/mol
LogP1.78
Rot. Bonds3

About (4-chloro-1H-pyrrol-2-yl)-[4-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-2-yl]piperazin-1-yl]methanone

(4-chloro-1H-pyrrol-2-yl)-[4-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 166306444) has the molecular formula C15H19ClN6O2S and a molecular weight of 382.88 g/mol. Its IUPAC name is (4-chloro-1H-pyrrol-2-yl)-[4-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-1H-pyrrol-2-yl)-[4-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-2-yl]piperazin-1-yl]methanone
PubChem CID166306444
Molecular FormulaC15H19ClN6O2S
Molecular Weight382.88 g/mol
Exact Mass382.10
IUPAC Name(4-chloro-1H-pyrrol-2-yl)-[4-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCS(C)(=O)=Nc1cnc(N2CCN(C(=O)c3cc(Cl)c[nH]3)CC2)nc1
InChIInChI=1S/C15H19ClN6O2S/c1-25(2,24)20-12-9-18-15(19-10-12)22-5-3-21(4-6-22)14(23)13-7-11(16)8-17-13/h7-10,17H,3-6H2,1-2H3
InChIKeyNBXOTWRQCGLEOZ-UHFFFAOYSA-N
XLogP1.78
TPSA94.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.88
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 35165527
(4-chloro-1H-pyrrol-2-yl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 80706740
methyl 5-[4-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-2-yl]piperazin-1-yl]thiophene-2-carboxylate
CID 166306700
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2-[4-(4-chloro-1H-pyrrole-2-carbonyl)piperazin-1-yl]-N-propan-2-ylacetamide
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[4-(4-chloro-1H-pyrrole-2-carbonyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 32523893
(4-chloro-1H-pyrrol-2-yl)-[3-(methylamino)piperidin-1-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of (4-chloro-1H-pyrrol-2-yl)-[4-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of (4-chloro-1H-pyrrol-2-yl)-[4-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-2-yl]piperazin-1-yl]methanone (CID 166306444) is (4-chloro-1H-pyrrol-2-yl)-[4-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-chloro-1H-pyrrol-2-yl)-[4-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for (4-chloro-1H-pyrrol-2-yl)-[4-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-2-yl]piperazin-1-yl]methanone is CS(C)(=O)=Nc1cnc(N2CCN(C(=O)c3cc(Cl)c[nH]3)CC2)nc1.
What is the InChIKey of (4-chloro-1H-pyrrol-2-yl)-[4-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-2-yl]piperazin-1-yl]methanone?
The InChIKey is NBXOTWRQCGLEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN6O2S/c1-25(2,24)20-12-9-18-15(19-10-12)22-5-3-21(4-6-22)14(23)13-7-11(16)8-17-13/h7-10,17H,3-6H2,1-2H3.
What are the key properties of (4-chloro-1H-pyrrol-2-yl)-[4-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-2-yl]piperazin-1-yl]methanone?
(4-chloro-1H-pyrrol-2-yl)-[4-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 382.88 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1H-pyrrol-2-yl)-[4-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 166306444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).