4-[[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]methyl]-3H-1,3-thiazol-2-one

C11H14N6O3S — CID 106384196

IUPAC4-[[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]methyl]-3H-1,3-thiazol-2-one
SMILESCCCNc1ncnc(NCc2csc(=O)[nH]2)c1[N+](=O)[O-]
InChIInChI=1S/C11H14N6O3S/c1-2-3-12-9-8(17(19)20)10(15-6-14-9)13-4-7-5-21-11(18)16-7/h5-6H,2-4H2,1H3,(H,16,18)(H2,12,13,14,15)
InChIKeyRCVXLXAUSJAKOI-UHFFFAOYSA-N
MW310.34 g/mol
LogP1.57
Rot. Bonds7

About 4-[[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]methyl]-3H-1,3-thiazol-2-one

4-[[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106384196) has the molecular formula C11H14N6O3S and a molecular weight of 310.34 g/mol. Its IUPAC name is 4-[[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]methyl]-3H-1,3-thiazol-2-one
PubChem CID106384196
Molecular FormulaC11H14N6O3S
Molecular Weight310.34 g/mol
Exact Mass310.08
IUPAC Name4-[[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]methyl]-3H-1,3-thiazol-2-one
SMILESCCCNc1ncnc(NCc2csc(=O)[nH]2)c1[N+](=O)[O-]
InChIInChI=1S/C11H14N6O3S/c1-2-3-12-9-8(17(19)20)10(15-6-14-9)13-4-7-5-21-11(18)16-7/h5-6H,2-4H2,1H3,(H,16,18)(H2,12,13,14,15)
InChIKeyRCVXLXAUSJAKOI-UHFFFAOYSA-N
XLogP1.57
TPSA125.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 51.57
H-Bond Donors ≤ 53
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-[[[2,5-dimethyl-6-(propylamino)pyrimidin-4-yl]amino]methyl]-3H-1,3-thiazol-2-one
CID 106384261
4-N-[(4-methylthiophen-3-yl)methyl]-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80839148
5-nitro-6-N-propyl-4-N-(thiophen-2-ylmethyl)pyrimidine-4,6-diamine
CID 80771549
4-N-benzyl-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487265
4-[[[5-methyl-6-(methylamino)pyrimidin-4-yl]amino]methyl]-3H-1,3-thiazol-2-one
CID 106384084
4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80839763
4-[[(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106384288
6-(3-chlorothiophen-2-yl)-5-nitro-N-propylpyrimidin-4-amine
CID 107361032
5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine
CID 4072396
6-(2-tert-butylhydrazinyl)-5-nitro-N-propylpyrimidin-4-amine
CID 23487405
4-N-[(1-methylimidazol-2-yl)methyl]-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80814642
5-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]pentan-1-ol
CID 107324058

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]methyl]-3H-1,3-thiazol-2-one (CID 106384196) is 4-[[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]methyl]-3H-1,3-thiazol-2-one is CCCNc1ncnc(NCc2csc(=O)[nH]2)c1[N+](=O)[O-].
What is the InChIKey of 4-[[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is RCVXLXAUSJAKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O3S/c1-2-3-12-9-8(17(19)20)10(15-6-14-9)13-4-7-5-21-11(18)16-7/h5-6H,2-4H2,1H3,(H,16,18)(H2,12,13,14,15).
What are the key properties of 4-[[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]methyl]-3H-1,3-thiazol-2-one?
4-[[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 310.34 g/mol, XLogP of 1.57, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106384196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).