N-(6-chloro-5-nitropyrimidin-4-yl)-5-thiophen-2-yl-1,3,4-thiadiazol-2-amine

C10H5ClN6O2S2 — CID 108777796

IUPACN-(6-chloro-5-nitropyrimidin-4-yl)-5-thiophen-2-yl-1,3,4-thiadiazol-2-amine
SMILESO=[N+]([O-])c1c(Cl)ncnc1Nc1nnc(-c2cccs2)s1
InChIInChI=1S/C10H5ClN6O2S2/c11-7-6(17(18)19)8(13-4-12-7)14-10-16-15-9(21-10)5-2-1-3-20-5/h1-4H,(H,12,13,14,16)
InChIKeyPFDPMVUZLFGRQN-UHFFFAOYSA-N
MW340.78 g/mol
LogP3.36
Rot. Bonds4

About N-(6-chloro-5-nitropyrimidin-4-yl)-5-thiophen-2-yl-1,3,4-thiadiazol-2-amine

N-(6-chloro-5-nitropyrimidin-4-yl)-5-thiophen-2-yl-1,3,4-thiadiazol-2-amine (PubChem CID 108777796) has the molecular formula C10H5ClN6O2S2 and a molecular weight of 340.78 g/mol. Its IUPAC name is N-(6-chloro-5-nitropyrimidin-4-yl)-5-thiophen-2-yl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(6-chloro-5-nitropyrimidin-4-yl)-5-thiophen-2-yl-1,3,4-thiadiazol-2-amine
PubChem CID108777796
Molecular FormulaC10H5ClN6O2S2
Molecular Weight340.78 g/mol
Exact Mass339.96
IUPAC NameN-(6-chloro-5-nitropyrimidin-4-yl)-5-thiophen-2-yl-1,3,4-thiadiazol-2-amine
SMILESO=[N+]([O-])c1c(Cl)ncnc1Nc1nnc(-c2cccs2)s1
InChIInChI=1S/C10H5ClN6O2S2/c11-7-6(17(18)19)8(13-4-12-7)14-10-16-15-9(21-10)5-2-1-3-20-5/h1-4H,(H,12,13,14,16)
InChIKeyPFDPMVUZLFGRQN-UHFFFAOYSA-N
XLogP3.36
TPSA106.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.78
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

N-(6-chloro-5-nitropyrimidin-4-yl)-4-phenyl-1,3-thiazol-2-amine
CID 108779456
6-chloro-N-(2-methyl-1-thiophen-2-ylpropyl)-5-nitropyrimidin-4-amine
CID 62101194
N-(2-bromophenyl)-6-chloro-5-nitropyrimidin-4-amine
CID 23477333
N-(6-chloro-5-nitropyrimidin-4-yl)-6-fluoro-1,3-benzothiazol-2-amine
CID 108776007
6-N-(3-chlorophenyl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 22531660
N-(6-chloro-5-nitropyrimidin-4-yl)-6-methoxy-1,3-benzothiazol-2-amine
CID 23477358
6-chloro-N-(5-chloro-2-fluorophenyl)-5-nitropyrimidin-4-amine
CID 62101185
6-chloro-5-nitro-N-(4-phenoxyphenyl)pyrimidin-4-amine
CID 23477421
6-chloro-N-(3,4-dimethoxyphenyl)-5-nitropyrimidin-4-amine
CID 62101180
6-N-(3,5-dichlorophenyl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 23483559
6-chloro-5-nitro-N-(4-propan-2-yloxyphenyl)pyrimidin-4-amine
CID 62100522
2-chloro-5-thiophen-2-yl-1,3,4-thiadiazole
CID 14091186

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-5-nitropyrimidin-4-yl)-5-thiophen-2-yl-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(6-chloro-5-nitropyrimidin-4-yl)-5-thiophen-2-yl-1,3,4-thiadiazol-2-amine (CID 108777796) is N-(6-chloro-5-nitropyrimidin-4-yl)-5-thiophen-2-yl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(6-chloro-5-nitropyrimidin-4-yl)-5-thiophen-2-yl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(6-chloro-5-nitropyrimidin-4-yl)-5-thiophen-2-yl-1,3,4-thiadiazol-2-amine is O=[N+]([O-])c1c(Cl)ncnc1Nc1nnc(-c2cccs2)s1.
What is the InChIKey of N-(6-chloro-5-nitropyrimidin-4-yl)-5-thiophen-2-yl-1,3,4-thiadiazol-2-amine?
The InChIKey is PFDPMVUZLFGRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClN6O2S2/c11-7-6(17(18)19)8(13-4-12-7)14-10-16-15-9(21-10)5-2-1-3-20-5/h1-4H,(H,12,13,14,16).
What are the key properties of N-(6-chloro-5-nitropyrimidin-4-yl)-5-thiophen-2-yl-1,3,4-thiadiazol-2-amine?
N-(6-chloro-5-nitropyrimidin-4-yl)-5-thiophen-2-yl-1,3,4-thiadiazol-2-amine has a molecular weight of 340.78 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-5-nitropyrimidin-4-yl)-5-thiophen-2-yl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 108777796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).