4,5-dimethyl-N-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)-1,3-thiazol-2-amine

C13H16N6O3S — CID 23489587

IUPAC4,5-dimethyl-N-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)-1,3-thiazol-2-amine
SMILESCc1nc(Nc2ncnc(N3CCOCC3)c2[N+](=O)[O-])sc1C
InChIInChI=1S/C13H16N6O3S/c1-8-9(2)23-13(16-8)17-11-10(19(20)21)12(15-7-14-11)18-3-5-22-6-4-18/h7H,3-6H2,1-2H3,(H,14,15,16,17)
InChIKeyWLASMFBJUTYTCM-UHFFFAOYSA-N
MW336.38 g/mol
LogP2.04
Rot. Bonds4

About 4,5-dimethyl-N-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)-1,3-thiazol-2-amine

4,5-dimethyl-N-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)-1,3-thiazol-2-amine (PubChem CID 23489587) has the molecular formula C13H16N6O3S and a molecular weight of 336.38 g/mol. Its IUPAC name is 4,5-dimethyl-N-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4,5-dimethyl-N-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)-1,3-thiazol-2-amine
PubChem CID23489587
Molecular FormulaC13H16N6O3S
Molecular Weight336.38 g/mol
Exact Mass336.10
IUPAC Name4,5-dimethyl-N-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)-1,3-thiazol-2-amine
SMILESCc1nc(Nc2ncnc(N3CCOCC3)c2[N+](=O)[O-])sc1C
InChIInChI=1S/C13H16N6O3S/c1-8-9(2)23-13(16-8)17-11-10(19(20)21)12(15-7-14-11)18-3-5-22-6-4-18/h7H,3-6H2,1-2H3,(H,14,15,16,17)
InChIKeyWLASMFBJUTYTCM-UHFFFAOYSA-N
XLogP2.04
TPSA106.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.04
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-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4,5-dimethyl-1,3-thiazol-2-amine
CID 23490876
N-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4,5-dimethyl-1,3-thiazol-2-amine
CID 22533974
6-morpholin-4-yl-5-nitro-N-propylpyrimidin-4-amine
CID 23487272
4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487360
N-(4-chloro-2-methylphenyl)-6-morpholin-4-yl-5-nitropyrimidin-4-amine
CID 23485006
4-[[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22533997
N-cyclohexyl-6-morpholin-4-yl-5-nitropyrimidin-4-amine
CID 23487672
4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(2-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22527683
4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitro-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 22533977
methyl 2-[(6-morpholin-4-yl-5-nitropyrimidin-4-yl)amino]benzoate
CID 23489555
6-morpholin-4-yl-5-nitro-N-(1-phenylethyl)pyrimidin-4-amine
CID 23489551
N'-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)benzohydrazide
CID 23489598

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-N-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)-1,3-thiazol-2-amine?
The IUPAC name of 4,5-dimethyl-N-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)-1,3-thiazol-2-amine (CID 23489587) is 4,5-dimethyl-N-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4,5-dimethyl-N-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)-1,3-thiazol-2-amine?
The canonical SMILES for 4,5-dimethyl-N-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)-1,3-thiazol-2-amine is Cc1nc(Nc2ncnc(N3CCOCC3)c2[N+](=O)[O-])sc1C.
What is the InChIKey of 4,5-dimethyl-N-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)-1,3-thiazol-2-amine?
The InChIKey is WLASMFBJUTYTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O3S/c1-8-9(2)23-13(16-8)17-11-10(19(20)21)12(15-7-14-11)18-3-5-22-6-4-18/h7H,3-6H2,1-2H3,(H,14,15,16,17).
What are the key properties of 4,5-dimethyl-N-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)-1,3-thiazol-2-amine?
4,5-dimethyl-N-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)-1,3-thiazol-2-amine has a molecular weight of 336.38 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-N-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)-1,3-thiazol-2-amine is sourced from PubChem (CID 23489587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).