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

C9H10N6O2S — CID 80807868

IUPAC4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitropyrimidine-4,6-diamine
SMILESCc1nc(CNc2ncnc(N)c2[N+](=O)[O-])cs1
InChIInChI=1S/C9H10N6O2S/c1-5-14-6(3-18-5)2-11-9-7(15(16)17)8(10)12-4-13-9/h3-4H,2H2,1H3,(H3,10,11,12,13)
InChIKeyLOUFCRUURKMTMT-UHFFFAOYSA-N
MW266.29 g/mol
LogP1.34
Rot. Bonds4

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

4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitropyrimidine-4,6-diamine (PubChem CID 80807868) has the molecular formula C9H10N6O2S and a molecular weight of 266.29 g/mol. Its IUPAC name is 4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitropyrimidine-4,6-diamine
PubChem CID80807868
Molecular FormulaC9H10N6O2S
Molecular Weight266.29 g/mol
Exact Mass266.06
IUPAC Name4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitropyrimidine-4,6-diamine
SMILESCc1nc(CNc2ncnc(N)c2[N+](=O)[O-])cs1
InChIInChI=1S/C9H10N6O2S/c1-5-14-6(3-18-5)2-11-9-7(15(16)17)8(10)12-4-13-9/h3-4H,2H2,1H3,(H3,10,11,12,13)
InChIKeyLOUFCRUURKMTMT-UHFFFAOYSA-N
XLogP1.34
TPSA119.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.34
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

4-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-nitropyrimidine-4,6-diamine
CID 108775747
4-N-[(1-methylpyrazol-3-yl)methyl]-5-nitropyrimidine-4,6-diamine
CID 82875706
5-nitro-4-N-(thiophen-3-ylmethyl)pyrimidine-4,6-diamine
CID 80827948
4-N-(2,2-dimethylpropyl)-5-nitropyrimidine-4,6-diamine
CID 80798432
4-N-[(6-methyl-3-pyridinyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 80831700
1-[(6-amino-5-nitropyrimidin-4-yl)amino]-2-methylpropan-2-ol
CID 80840719
6-hydrazinyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-propan-2-ylpyrimidin-4-amine
CID 80897968
6-N-ethyl-4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-propylpyrimidine-4,6-diamine
CID 80807042
4-N-(2,2-difluoroethyl)-5-nitropyrimidine-4,6-diamine
CID 115409462
5-nitro-4-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]pyrimidine-4,6-diamine
CID 108775791
3-amino-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitrobenzenesulfonamide
CID 115993516
5-nitro-4-N-trimethylsilylpyrimidine-4,6-diamine
CID 71336225

Frequently Asked Questions

What is the IUPAC name of 4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitropyrimidine-4,6-diamine (CID 80807868) is 4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitropyrimidine-4,6-diamine is Cc1nc(CNc2ncnc(N)c2[N+](=O)[O-])cs1.
What is the InChIKey of 4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitropyrimidine-4,6-diamine?
The InChIKey is LOUFCRUURKMTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N6O2S/c1-5-14-6(3-18-5)2-11-9-7(15(16)17)8(10)12-4-13-9/h3-4H,2H2,1H3,(H3,10,11,12,13).
What are the key properties of 4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitropyrimidine-4,6-diamine?
4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitropyrimidine-4,6-diamine has a molecular weight of 266.29 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 80807868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).