2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]-N-propylacetamide

C10H16N6O3 — CID 112726544

IUPAC2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]-N-propylacetamide
SMILESCCCNC(=O)CNc1ncnc(NC)c1[N+](=O)[O-]
InChIInChI=1S/C10H16N6O3/c1-3-4-12-7(17)5-13-10-8(16(18)19)9(11-2)14-6-15-10/h6H,3-5H2,1-2H3,(H,12,17)(H2,11,13,14,15)
InChIKeyDJDKVHSQGYMHTQ-UHFFFAOYSA-N
MW268.28 g/mol
LogP0.36
Rot. Bonds7

About 2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]-N-propylacetamide

2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]-N-propylacetamide (PubChem CID 112726544) has the molecular formula C10H16N6O3 and a molecular weight of 268.28 g/mol. Its IUPAC name is 2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]-N-propylacetamide.

Molecular Properties

Compound Name2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]-N-propylacetamide
PubChem CID112726544
Molecular FormulaC10H16N6O3
Molecular Weight268.28 g/mol
Exact Mass268.13
IUPAC Name2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]-N-propylacetamide
SMILESCCCNC(=O)CNc1ncnc(NC)c1[N+](=O)[O-]
InChIInChI=1S/C10H16N6O3/c1-3-4-12-7(17)5-13-10-8(16(18)19)9(11-2)14-6-15-10/h6H,3-5H2,1-2H3,(H,12,17)(H2,11,13,14,15)
InChIKeyDJDKVHSQGYMHTQ-UHFFFAOYSA-N
XLogP0.36
TPSA122.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 50.36
H-Bond Donors ≤ 53
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

N-cyclopropyl-2-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]acetamide
CID 80775447
ethyl 2-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]acetate
CID 80788998
methyl 3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propanoate
CID 113221966
2-methyl-1-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propan-2-ol
CID 78954837
4-N-[2-(dimethylamino)ethyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 113221961
4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80839763
N,2,2-trimethyl-3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propanamide
CID 103823303
4-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]butanamide
CID 80791731
2-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propane-1,3-diol
CID 80842461
2-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanyl-N-propylacetamide
CID 114235264
5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine
CID 4072396
2-[(5-amino-6-chloropyrimidin-4-yl)amino]-N-propylacetamide
CID 63023413

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]-N-propylacetamide?
The IUPAC name of 2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]-N-propylacetamide (CID 112726544) is 2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]-N-propylacetamide.
What is the SMILES notation for 2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]-N-propylacetamide?
The canonical SMILES for 2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]-N-propylacetamide is CCCNC(=O)CNc1ncnc(NC)c1[N+](=O)[O-].
What is the InChIKey of 2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]-N-propylacetamide?
The InChIKey is DJDKVHSQGYMHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N6O3/c1-3-4-12-7(17)5-13-10-8(16(18)19)9(11-2)14-6-15-10/h6H,3-5H2,1-2H3,(H,12,17)(H2,11,13,14,15).
What are the key properties of 2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]-N-propylacetamide?
2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]-N-propylacetamide has a molecular weight of 268.28 g/mol, XLogP of 0.36, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]-N-propylacetamide is sourced from PubChem (CID 112726544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).