2-[(6-amino-5-nitropyrimidin-4-yl)amino]-N-propan-2-ylacetamide

C9H14N6O3 — CID 80793356

IUPAC2-[(6-amino-5-nitropyrimidin-4-yl)amino]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CNc1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C9H14N6O3/c1-5(2)14-6(16)3-11-9-7(15(17)18)8(10)12-4-13-9/h4-5H,3H2,1-2H3,(H,14,16)(H3,10,11,12,13)
InChIKeyHWIHAEQTIJQWNO-UHFFFAOYSA-N
MW254.25 g/mol
LogP-0.10
Rot. Bonds5

About 2-[(6-amino-5-nitropyrimidin-4-yl)amino]-N-propan-2-ylacetamide

2-[(6-amino-5-nitropyrimidin-4-yl)amino]-N-propan-2-ylacetamide (PubChem CID 80793356) has the molecular formula C9H14N6O3 and a molecular weight of 254.25 g/mol. Its IUPAC name is 2-[(6-amino-5-nitropyrimidin-4-yl)amino]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[(6-amino-5-nitropyrimidin-4-yl)amino]-N-propan-2-ylacetamide
PubChem CID80793356
Molecular FormulaC9H14N6O3
Molecular Weight254.25 g/mol
Exact Mass254.11
IUPAC Name2-[(6-amino-5-nitropyrimidin-4-yl)amino]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CNc1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C9H14N6O3/c1-5(2)14-6(16)3-11-9-7(15(17)18)8(10)12-4-13-9/h4-5H,3H2,1-2H3,(H,14,16)(H3,10,11,12,13)
InChIKeyHWIHAEQTIJQWNO-UHFFFAOYSA-N
XLogP-0.10
TPSA136.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 5-0.10
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

1-[(6-amino-5-nitropyrimidin-4-yl)amino]-2-methylpropan-2-ol
CID 80840719
4-N-(2,2-dimethylpropyl)-5-nitropyrimidine-4,6-diamine
CID 80798432
2-[(6-amino-5-nitropyrimidin-4-yl)amino]-1-cyclopropylethanol
CID 80829831
4-N-(2,2-difluoroethyl)-5-nitropyrimidine-4,6-diamine
CID 115409462
2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethylurea
CID 83117408
ethyl 3-[(6-amino-5-nitropyrimidin-4-yl)amino]propanoate
CID 46705539
4-N-(2-methylsulfonylethyl)-5-nitropyrimidine-4,6-diamine
CID 80791793
2-[(6-amino-3-nitro-2-pyridinyl)amino]-N-propan-2-ylacetamide
CID 80792164
5-nitro-4-N-trimethylsilylpyrimidine-4,6-diamine
CID 71336225
4-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-4,6-diamine
CID 2960753
2-(3-amino-2-nitroanilino)-N-propan-2-ylacetamide
CID 80792422
2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethanesulfonamide
CID 80787351

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-5-nitropyrimidin-4-yl)amino]-N-propan-2-ylacetamide?
The IUPAC name of 2-[(6-amino-5-nitropyrimidin-4-yl)amino]-N-propan-2-ylacetamide (CID 80793356) is 2-[(6-amino-5-nitropyrimidin-4-yl)amino]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[(6-amino-5-nitropyrimidin-4-yl)amino]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[(6-amino-5-nitropyrimidin-4-yl)amino]-N-propan-2-ylacetamide is CC(C)NC(=O)CNc1ncnc(N)c1[N+](=O)[O-].
What is the InChIKey of 2-[(6-amino-5-nitropyrimidin-4-yl)amino]-N-propan-2-ylacetamide?
The InChIKey is HWIHAEQTIJQWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N6O3/c1-5(2)14-6(16)3-11-9-7(15(17)18)8(10)12-4-13-9/h4-5H,3H2,1-2H3,(H,14,16)(H3,10,11,12,13).
What are the key properties of 2-[(6-amino-5-nitropyrimidin-4-yl)amino]-N-propan-2-ylacetamide?
2-[(6-amino-5-nitropyrimidin-4-yl)amino]-N-propan-2-ylacetamide has a molecular weight of 254.25 g/mol, XLogP of -0.10, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-5-nitropyrimidin-4-yl)amino]-N-propan-2-ylacetamide is sourced from PubChem (CID 80793356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).