5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-nitrothiophen-2-yl)pyrimidin-4-amine

C14H11ClN6O2S — CID 50942858

IUPAC5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-nitrothiophen-2-yl)pyrimidin-4-amine
SMILESO=[N+]([O-])c1csc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)c1
InChIInChI=1S/C14H11ClN6O2S/c15-9-5-16-14(11-3-8(6-24-11)21(22)23)18-13(9)17-12-4-10(19-20-12)7-1-2-7/h3-7H,1-2H2,(H2,16,17,18,19,20)
InChIKeyZVQCATYXNREGDL-UHFFFAOYSA-N
MW362.80 g/mol
LogP4.11
Rot. Bonds5

About 5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-nitrothiophen-2-yl)pyrimidin-4-amine

5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-nitrothiophen-2-yl)pyrimidin-4-amine (PubChem CID 50942858) has the molecular formula C14H11ClN6O2S and a molecular weight of 362.80 g/mol. Its IUPAC name is 5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-nitrothiophen-2-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-nitrothiophen-2-yl)pyrimidin-4-amine
PubChem CID50942858
Molecular FormulaC14H11ClN6O2S
Molecular Weight362.80 g/mol
Exact Mass362.04
IUPAC Name5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-nitrothiophen-2-yl)pyrimidin-4-amine
SMILESO=[N+]([O-])c1csc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)c1
InChIInChI=1S/C14H11ClN6O2S/c15-9-5-16-14(11-3-8(6-24-11)21(22)23)18-13(9)17-12-4-10(19-20-12)7-1-2-7/h3-7H,1-2H2,(H2,16,17,18,19,20)
InChIKeyZVQCATYXNREGDL-UHFFFAOYSA-N
XLogP4.11
TPSA109.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.80
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-nitrothiophen-2-yl)pyrimidin-4-amine?
The IUPAC name of 5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-nitrothiophen-2-yl)pyrimidin-4-amine (CID 50942858) is 5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-nitrothiophen-2-yl)pyrimidin-4-amine.
What is the SMILES notation for 5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-nitrothiophen-2-yl)pyrimidin-4-amine?
The canonical SMILES for 5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-nitrothiophen-2-yl)pyrimidin-4-amine is O=[N+]([O-])c1csc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)c1.
What is the InChIKey of 5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-nitrothiophen-2-yl)pyrimidin-4-amine?
The InChIKey is ZVQCATYXNREGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN6O2S/c15-9-5-16-14(11-3-8(6-24-11)21(22)23)18-13(9)17-12-4-10(19-20-12)7-1-2-7/h3-7H,1-2H2,(H2,16,17,18,19,20).
What are the key properties of 5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-nitrothiophen-2-yl)pyrimidin-4-amine?
5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-nitrothiophen-2-yl)pyrimidin-4-amine has a molecular weight of 362.80 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-nitrothiophen-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 50942858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).