4-chloro-2-methylsulfanylpyrimidine;2-methylsulfanyl-4-[2-[(3-nitrophenyl)methyl]imidazol-1-yl]pyrimidine;2-[(3-nitrophenyl)methyl]-3H-pyrrole

C31H28ClN9O4S2 — CID 159252451

IUPAC4-chloro-2-methylsulfanylpyrimidine;2-methylsulfanyl-4-[2-[(3-nitrophenyl)methyl]imidazol-1-yl]pyrimidine;2-[(3-nitrophenyl)methyl]-3H-pyrrole
SMILESCSc1nccc(-n2ccnc2Cc2cccc([N+](=O)[O-])c2)n1.CSc1nccc(Cl)n1.O=[N+]([O-])c1cccc(CC2=NC=CC2)c1
InChIInChI=1S/C15H13N5O2S.C11H10N2O2.C5H5ClN2S/c1-23-15-17-6-5-13(18-15)19-8-7-16-14(19)10-11-3-2-4-12(9-11)20(21)22;14-13(15)11-5-1-3-9(8-11)7-10-4-2-6-12-10;1-9-5-7-3-2-4(6)8-5/h2-9H,10H2,1H3;1-3,5-6,8H,4,7H2;2-3H,1H3
InChIKeyKVLWOIKDIMGSJB-UHFFFAOYSA-N
MW690.21 g/mol
LogP7.23
Rot. Bonds9

About 4-chloro-2-methylsulfanylpyrimidine;2-methylsulfanyl-4-[2-[(3-nitrophenyl)methyl]imidazol-1-yl]pyrimidine;2-[(3-nitrophenyl)methyl]-3H-pyrrole

4-chloro-2-methylsulfanylpyrimidine;2-methylsulfanyl-4-[2-[(3-nitrophenyl)methyl]imidazol-1-yl]pyrimidine;2-[(3-nitrophenyl)methyl]-3H-pyrrole (PubChem CID 159252451) has the molecular formula C31H28ClN9O4S2 and a molecular weight of 690.21 g/mol. Its IUPAC name is 4-chloro-2-methylsulfanylpyrimidine;2-methylsulfanyl-4-[2-[(3-nitrophenyl)methyl]imidazol-1-yl]pyrimidine;2-[(3-nitrophenyl)methyl]-3H-pyrrole.

Molecular Properties

Compound Name4-chloro-2-methylsulfanylpyrimidine;2-methylsulfanyl-4-[2-[(3-nitrophenyl)methyl]imidazol-1-yl]pyrimidine;2-[(3-nitrophenyl)methyl]-3H-pyrrole
PubChem CID159252451
Molecular FormulaC31H28ClN9O4S2
Molecular Weight690.21 g/mol
Exact Mass689.14
IUPAC Name4-chloro-2-methylsulfanylpyrimidine;2-methylsulfanyl-4-[2-[(3-nitrophenyl)methyl]imidazol-1-yl]pyrimidine;2-[(3-nitrophenyl)methyl]-3H-pyrrole
SMILESCSc1nccc(-n2ccnc2Cc2cccc([N+](=O)[O-])c2)n1.CSc1nccc(Cl)n1.O=[N+]([O-])c1cccc(CC2=NC=CC2)c1
InChIInChI=1S/C15H13N5O2S.C11H10N2O2.C5H5ClN2S/c1-23-15-17-6-5-13(18-15)19-8-7-16-14(19)10-11-3-2-4-12(9-11)20(21)22;14-13(15)11-5-1-3-9(8-11)7-10-4-2-6-12-10;1-9-5-7-3-2-4(6)8-5/h2-9H,10H2,1H3;1-3,5-6,8H,4,7H2;2-3H,1H3
InChIKeyKVLWOIKDIMGSJB-UHFFFAOYSA-N
XLogP7.23
TPSA168.02 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500690.21
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-benzylimidazol-1-yl)-2-methylsulfanylpyrimidine
CID 121475993
(2S)-1-[[4-[2-[(3-nitrophenyl)methyl]imidazol-1-yl]pyrimidin-2-yl]amino]propan-2-ol
CID 121472236
3-bromo-1-(2-methylsulfanylpyrimidin-4-yl)-6-(3-nitrophenyl)indole
CID 50991543
3-(4-methoxyphenyl)-1-(2-methylsulfanylpyrimidin-4-yl)-6-(3-nitrophenyl)indole
CID 50991924
3-[2-[(3-nitrophenyl)methyl]imidazol-1-yl]propan-1-amine
CID 82558751
1-[(3-chlorophenyl)methyl]-3-nitrobenzene
CID 57038379
(Z)-2-amino-1-(2-methylsulfanylpyrimidin-4-yl)-2-(3-nitrophenyl)ethenol
CID 143818260
3-[[2-[(3-nitrophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide
CID 82558759
6-methylsulfanyl-2-[(3-nitrophenyl)methylsulfanyl]pyrimidin-4-amine
CID 23293852
2-[[2-[(3-nitrophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide
CID 82558761
2-chloro-5-methyl-4-[(3-nitrophenyl)methyl]pyrimidine
CID 161470493
4-chloro-2-methylsulfanyl-6-(3-nitrophenoxy)pyrimidine
CID 113221050

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methylsulfanylpyrimidine;2-methylsulfanyl-4-[2-[(3-nitrophenyl)methyl]imidazol-1-yl]pyrimidine;2-[(3-nitrophenyl)methyl]-3H-pyrrole?
The IUPAC name of 4-chloro-2-methylsulfanylpyrimidine;2-methylsulfanyl-4-[2-[(3-nitrophenyl)methyl]imidazol-1-yl]pyrimidine;2-[(3-nitrophenyl)methyl]-3H-pyrrole (CID 159252451) is 4-chloro-2-methylsulfanylpyrimidine;2-methylsulfanyl-4-[2-[(3-nitrophenyl)methyl]imidazol-1-yl]pyrimidine;2-[(3-nitrophenyl)methyl]-3H-pyrrole.
What is the SMILES notation for 4-chloro-2-methylsulfanylpyrimidine;2-methylsulfanyl-4-[2-[(3-nitrophenyl)methyl]imidazol-1-yl]pyrimidine;2-[(3-nitrophenyl)methyl]-3H-pyrrole?
The canonical SMILES for 4-chloro-2-methylsulfanylpyrimidine;2-methylsulfanyl-4-[2-[(3-nitrophenyl)methyl]imidazol-1-yl]pyrimidine;2-[(3-nitrophenyl)methyl]-3H-pyrrole is CSc1nccc(-n2ccnc2Cc2cccc([N+](=O)[O-])c2)n1.CSc1nccc(Cl)n1.O=[N+]([O-])c1cccc(CC2=NC=CC2)c1.
What is the InChIKey of 4-chloro-2-methylsulfanylpyrimidine;2-methylsulfanyl-4-[2-[(3-nitrophenyl)methyl]imidazol-1-yl]pyrimidine;2-[(3-nitrophenyl)methyl]-3H-pyrrole?
The InChIKey is KVLWOIKDIMGSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O2S.C11H10N2O2.C5H5ClN2S/c1-23-15-17-6-5-13(18-15)19-8-7-16-14(19)10-11-3-2-4-12(9-11)20(21)22;14-13(15)11-5-1-3-9(8-11)7-10-4-2-6-12-10;1-9-5-7-3-2-4(6)8-5/h2-9H,10H2,1H3;1-3,5-6,8H,4,7H2;2-3H,1H3.
What are the key properties of 4-chloro-2-methylsulfanylpyrimidine;2-methylsulfanyl-4-[2-[(3-nitrophenyl)methyl]imidazol-1-yl]pyrimidine;2-[(3-nitrophenyl)methyl]-3H-pyrrole?
4-chloro-2-methylsulfanylpyrimidine;2-methylsulfanyl-4-[2-[(3-nitrophenyl)methyl]imidazol-1-yl]pyrimidine;2-[(3-nitrophenyl)methyl]-3H-pyrrole has a molecular weight of 690.21 g/mol, XLogP of 7.23, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methylsulfanylpyrimidine;2-methylsulfanyl-4-[2-[(3-nitrophenyl)methyl]imidazol-1-yl]pyrimidine;2-[(3-nitrophenyl)methyl]-3H-pyrrole is sourced from PubChem (CID 159252451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).