2-chloro-6-methyl-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine

C9H10ClN7O2 — CID 106195182

IUPAC2-chloro-6-methyl-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine
SMILESCc1nc(Cl)nc(NCCc2ncn[nH]2)c1[N+](=O)[O-]
InChIInChI=1S/C9H10ClN7O2/c1-5-7(17(18)19)8(15-9(10)14-5)11-3-2-6-12-4-13-16-6/h4H,2-3H2,1H3,(H,11,14,15)(H,12,13,16)
InChIKeyBAWUPUTVMQYHCE-UHFFFAOYSA-N
MW283.68 g/mol
LogP1.12
Rot. Bonds5

About 2-chloro-6-methyl-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine

2-chloro-6-methyl-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine (PubChem CID 106195182) has the molecular formula C9H10ClN7O2 and a molecular weight of 283.68 g/mol. Its IUPAC name is 2-chloro-6-methyl-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-6-methyl-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine
PubChem CID106195182
Molecular FormulaC9H10ClN7O2
Molecular Weight283.68 g/mol
Exact Mass283.06
IUPAC Name2-chloro-6-methyl-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine
SMILESCc1nc(Cl)nc(NCCc2ncn[nH]2)c1[N+](=O)[O-]
InChIInChI=1S/C9H10ClN7O2/c1-5-7(17(18)19)8(15-9(10)14-5)11-3-2-6-12-4-13-16-6/h4H,2-3H2,1H3,(H,11,14,15)(H,12,13,16)
InChIKeyBAWUPUTVMQYHCE-UHFFFAOYSA-N
XLogP1.12
TPSA122.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.68
LogP ≤ 51.12
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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Related Compounds

6-chloro-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine
CID 106195183
2,5-dichloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine
CID 106195152
6-chloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
CID 114156733
2-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]ethanesulfonamide
CID 114043161
2-methyl-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline
CID 64532051
3,5-difluoro-2-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline
CID 115507973
1-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]propan-2-one
CID 86016058
2-chloro-N-(2-chloroprop-2-enyl)-6-methyl-5-nitropyrimidin-4-amine
CID 106195519
6-chloro-2-ethyl-5-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine
CID 103820075
3-chloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrazin-2-amine
CID 106195203
3,5,6-trichloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine
CID 106195168
6-chloro-2-N,2-N-dimethyl-4-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,3,5-triazine-2,4-diamine
CID 114156731

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methyl-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine?
The IUPAC name of 2-chloro-6-methyl-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine (CID 106195182) is 2-chloro-6-methyl-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-6-methyl-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-6-methyl-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine is Cc1nc(Cl)nc(NCCc2ncn[nH]2)c1[N+](=O)[O-].
What is the InChIKey of 2-chloro-6-methyl-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine?
The InChIKey is BAWUPUTVMQYHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN7O2/c1-5-7(17(18)19)8(15-9(10)14-5)11-3-2-6-12-4-13-16-6/h4H,2-3H2,1H3,(H,11,14,15)(H,12,13,16).
What are the key properties of 2-chloro-6-methyl-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine?
2-chloro-6-methyl-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine has a molecular weight of 283.68 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methyl-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 106195182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).