6-N-methyl-5-nitro-4-N-[2-(1,3-thiazol-2-yl)propyl]pyrimidine-4,6-diamine

C11H14N6O2S — CID 104577302

IUPAC6-N-methyl-5-nitro-4-N-[2-(1,3-thiazol-2-yl)propyl]pyrimidine-4,6-diamine
SMILESCNc1ncnc(NCC(C)c2nccs2)c1[N+](=O)[O-]
InChIInChI=1S/C11H14N6O2S/c1-7(11-13-3-4-20-11)5-14-10-8(17(18)19)9(12-2)15-6-16-10/h3-4,6-7H,5H2,1-2H3,(H2,12,14,15,16)
InChIKeyHHTXEIKSSULGDW-UHFFFAOYSA-N
MW294.34 g/mol
LogP2.10
Rot. Bonds6

About 6-N-methyl-5-nitro-4-N-[2-(1,3-thiazol-2-yl)propyl]pyrimidine-4,6-diamine

6-N-methyl-5-nitro-4-N-[2-(1,3-thiazol-2-yl)propyl]pyrimidine-4,6-diamine (PubChem CID 104577302) has the molecular formula C11H14N6O2S and a molecular weight of 294.34 g/mol. Its IUPAC name is 6-N-methyl-5-nitro-4-N-[2-(1,3-thiazol-2-yl)propyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-methyl-5-nitro-4-N-[2-(1,3-thiazol-2-yl)propyl]pyrimidine-4,6-diamine
PubChem CID104577302
Molecular FormulaC11H14N6O2S
Molecular Weight294.34 g/mol
Exact Mass294.09
IUPAC Name6-N-methyl-5-nitro-4-N-[2-(1,3-thiazol-2-yl)propyl]pyrimidine-4,6-diamine
SMILESCNc1ncnc(NCC(C)c2nccs2)c1[N+](=O)[O-]
InChIInChI=1S/C11H14N6O2S/c1-7(11-13-3-4-20-11)5-14-10-8(17(18)19)9(12-2)15-6-16-10/h3-4,6-7H,5H2,1-2H3,(H2,12,14,15,16)
InChIKeyHHTXEIKSSULGDW-UHFFFAOYSA-N
XLogP2.10
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-5-nitro-N-[2-(1,3-thiazol-2-yl)propyl]pyrimidin-4-amine
CID 114128802
4-methyl-3-nitro-N-[2-(1,3-thiazol-2-yl)propyl]pyridin-2-amine
CID 104577201
3-methyl-5-nitro-N-[2-(1,3-thiazol-2-yl)propyl]pyridin-2-amine
CID 104577326
6-N-methyl-4-N-(2-methyl-3-methylsulfanylpropyl)-5-nitropyrimidine-4,6-diamine
CID 80838636
N-[2-(1,3-thiazol-2-yl)propyl]thieno[3,2-d]pyrimidin-4-amine
CID 104577253
5-nitro-N-[(2R)-2-(1,3-thiazol-2-yl)propyl]pyridin-2-amine
CID 124680383
5-nitro-N-[2-(1,3-thiazol-2-yl)propyl]pyridin-2-amine
CID 113428773
1-methyl-N-[2-(1,3-thiazol-2-yl)propyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 104576315
N-ethyl-5-nitro-6-(1,3-thiazol-2-ylmethyl)pyrimidin-4-amine
CID 79819985
2-methyl-1-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propan-2-ol
CID 78954837
6-hydrazinyl-N-(2-methylpropyl)-5-nitropyrimidin-4-amine
CID 80932931
6-N-methyl-4-N-(3-methylsulfinylbutyl)-5-nitropyrimidine-4,6-diamine
CID 115715755

Frequently Asked Questions

What is the IUPAC name of 6-N-methyl-5-nitro-4-N-[2-(1,3-thiazol-2-yl)propyl]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-methyl-5-nitro-4-N-[2-(1,3-thiazol-2-yl)propyl]pyrimidine-4,6-diamine (CID 104577302) is 6-N-methyl-5-nitro-4-N-[2-(1,3-thiazol-2-yl)propyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-methyl-5-nitro-4-N-[2-(1,3-thiazol-2-yl)propyl]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-methyl-5-nitro-4-N-[2-(1,3-thiazol-2-yl)propyl]pyrimidine-4,6-diamine is CNc1ncnc(NCC(C)c2nccs2)c1[N+](=O)[O-].
What is the InChIKey of 6-N-methyl-5-nitro-4-N-[2-(1,3-thiazol-2-yl)propyl]pyrimidine-4,6-diamine?
The InChIKey is HHTXEIKSSULGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O2S/c1-7(11-13-3-4-20-11)5-14-10-8(17(18)19)9(12-2)15-6-16-10/h3-4,6-7H,5H2,1-2H3,(H2,12,14,15,16).
What are the key properties of 6-N-methyl-5-nitro-4-N-[2-(1,3-thiazol-2-yl)propyl]pyrimidine-4,6-diamine?
6-N-methyl-5-nitro-4-N-[2-(1,3-thiazol-2-yl)propyl]pyrimidine-4,6-diamine has a molecular weight of 294.34 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-methyl-5-nitro-4-N-[2-(1,3-thiazol-2-yl)propyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 104577302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).