2-[(2-chloro-5-nitropyrimidin-4-yl)amino]-N,N-dimethylpropanamide

C9H12ClN5O3 — CID 114043204

IUPAC2-[(2-chloro-5-nitropyrimidin-4-yl)amino]-N,N-dimethylpropanamide
SMILESCC(Nc1nc(Cl)ncc1[N+](=O)[O-])C(=O)N(C)C
InChIInChI=1S/C9H12ClN5O3/c1-5(8(16)14(2)3)12-7-6(15(17)18)4-11-9(10)13-7/h4-5H,1-3H3,(H,11,12,13)
InChIKeyHWNJHABRUSXWBK-UHFFFAOYSA-N
MW273.68 g/mol
LogP0.93
Rot. Bonds4

About 2-[(2-chloro-5-nitropyrimidin-4-yl)amino]-N,N-dimethylpropanamide

2-[(2-chloro-5-nitropyrimidin-4-yl)amino]-N,N-dimethylpropanamide (PubChem CID 114043204) has the molecular formula C9H12ClN5O3 and a molecular weight of 273.68 g/mol. Its IUPAC name is 2-[(2-chloro-5-nitropyrimidin-4-yl)amino]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name2-[(2-chloro-5-nitropyrimidin-4-yl)amino]-N,N-dimethylpropanamide
PubChem CID114043204
Molecular FormulaC9H12ClN5O3
Molecular Weight273.68 g/mol
Exact Mass273.06
IUPAC Name2-[(2-chloro-5-nitropyrimidin-4-yl)amino]-N,N-dimethylpropanamide
SMILESCC(Nc1nc(Cl)ncc1[N+](=O)[O-])C(=O)N(C)C
InChIInChI=1S/C9H12ClN5O3/c1-5(8(16)14(2)3)12-7-6(15(17)18)4-11-9(10)13-7/h4-5H,1-3H3,(H,11,12,13)
InChIKeyHWNJHABRUSXWBK-UHFFFAOYSA-N
XLogP0.93
TPSA101.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.68
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-chloro-5-nitro-N-pent-4-yn-2-ylpyrimidin-4-amine
CID 106196060
dimethyl 2-[(2-chloro-5-nitropyrimidin-4-yl)amino]pentanedioate
CID 121352108
N,N-dimethyl-2-[(3-nitro-4-pyridinyl)amino]propanamide
CID 54950233
2-chloro-N-methyl-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine
CID 158883695
2-[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]-N,N-dimethylpropanamide
CID 80897150
3-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2,2-dimethylpropanamide
CID 106279542
1-[(2-chloro-5-nitropyrimidin-4-yl)amino]-3-(dimethylamino)-2-methylpropan-2-ol
CID 106149430
2-[(2,5-dichloropyrimidin-4-yl)amino]-N,N-diethylpropanamide
CID 113408737
(2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2-(4-fluorophenyl)ethanol
CID 86630702
2-(4,5-dimethoxy-2-nitroanilino)-N,N-dimethylpropanamide
CID 83005503
2-chloro-N-(3-iodo-2-methylphenyl)-5-nitropyrimidin-4-amine
CID 114257791
2-chloro-N-(1,3-dimethylpyrazol-4-yl)-5-nitropyrimidin-4-amine
CID 114043451

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-nitropyrimidin-4-yl)amino]-N,N-dimethylpropanamide?
The IUPAC name of 2-[(2-chloro-5-nitropyrimidin-4-yl)amino]-N,N-dimethylpropanamide (CID 114043204) is 2-[(2-chloro-5-nitropyrimidin-4-yl)amino]-N,N-dimethylpropanamide.
What is the SMILES notation for 2-[(2-chloro-5-nitropyrimidin-4-yl)amino]-N,N-dimethylpropanamide?
The canonical SMILES for 2-[(2-chloro-5-nitropyrimidin-4-yl)amino]-N,N-dimethylpropanamide is CC(Nc1nc(Cl)ncc1[N+](=O)[O-])C(=O)N(C)C.
What is the InChIKey of 2-[(2-chloro-5-nitropyrimidin-4-yl)amino]-N,N-dimethylpropanamide?
The InChIKey is HWNJHABRUSXWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN5O3/c1-5(8(16)14(2)3)12-7-6(15(17)18)4-11-9(10)13-7/h4-5H,1-3H3,(H,11,12,13).
What are the key properties of 2-[(2-chloro-5-nitropyrimidin-4-yl)amino]-N,N-dimethylpropanamide?
2-[(2-chloro-5-nitropyrimidin-4-yl)amino]-N,N-dimethylpropanamide has a molecular weight of 273.68 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-nitropyrimidin-4-yl)amino]-N,N-dimethylpropanamide is sourced from PubChem (CID 114043204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).