2-chloro-5-nitro-N-pent-4-yn-2-ylpyrimidin-4-amine

C9H9ClN4O2 — CID 106196060

IUPAC2-chloro-5-nitro-N-pent-4-yn-2-ylpyrimidin-4-amine
SMILESC#CCC(C)Nc1nc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C9H9ClN4O2/c1-3-4-6(2)12-8-7(14(15)16)5-11-9(10)13-8/h1,5-6H,4H2,2H3,(H,11,12,13)
InChIKeyQIFNDQPHGMATRB-UHFFFAOYSA-N
MW240.65 g/mol
LogP1.86
Rot. Bonds4

About 2-chloro-5-nitro-N-pent-4-yn-2-ylpyrimidin-4-amine

2-chloro-5-nitro-N-pent-4-yn-2-ylpyrimidin-4-amine (PubChem CID 106196060) has the molecular formula C9H9ClN4O2 and a molecular weight of 240.65 g/mol. Its IUPAC name is 2-chloro-5-nitro-N-pent-4-yn-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-5-nitro-N-pent-4-yn-2-ylpyrimidin-4-amine
PubChem CID106196060
Molecular FormulaC9H9ClN4O2
Molecular Weight240.65 g/mol
Exact Mass240.04
IUPAC Name2-chloro-5-nitro-N-pent-4-yn-2-ylpyrimidin-4-amine
SMILESC#CCC(C)Nc1nc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C9H9ClN4O2/c1-3-4-6(2)12-8-7(14(15)16)5-11-9(10)13-8/h1,5-6H,4H2,2H3,(H,11,12,13)
InChIKeyQIFNDQPHGMATRB-UHFFFAOYSA-N
XLogP1.86
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.65
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2-chloro-5-nitropyrimidin-4-yl)amino]-N,N-dimethylpropanamide
CID 114043204
methyl 5-nitro-6-(pent-4-yn-2-ylamino)pyridine-2-carboxylate
CID 114404599
dimethyl 2-[(2-chloro-5-nitropyrimidin-4-yl)amino]pentanedioate
CID 121352108
2-chloro-5-nitro-N-(2-prop-2-enoxypropyl)pyrimidin-4-amine
CID 114265069
2-chloro-N-methyl-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine
CID 158883695
2-chloro-5-nitro-N-[(1R)-1-(1,3,4-oxadiazol-2-yl)propyl]pyrimidin-4-amine
CID 88591730
4-methyl-2-nitro-N-pent-4-yn-2-ylaniline
CID 115671795
3-bromo-N-hex-5-yn-3-yl-4-methyl-5-nitropyridin-2-amine
CID 104576433
2-chloro-N-(2,6-dichlorophenyl)-5-nitropyrimidin-4-amine
CID 114043345
(2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2-(4-fluorophenyl)ethanol
CID 86630702
3-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2,2-dimethylpropanamide
CID 106279542
8-chloro-3-[1-[(2-chloro-5-nitropyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one
CID 89414542

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitro-N-pent-4-yn-2-ylpyrimidin-4-amine?
The IUPAC name of 2-chloro-5-nitro-N-pent-4-yn-2-ylpyrimidin-4-amine (CID 106196060) is 2-chloro-5-nitro-N-pent-4-yn-2-ylpyrimidin-4-amine.
What is the SMILES notation for 2-chloro-5-nitro-N-pent-4-yn-2-ylpyrimidin-4-amine?
The canonical SMILES for 2-chloro-5-nitro-N-pent-4-yn-2-ylpyrimidin-4-amine is C#CCC(C)Nc1nc(Cl)ncc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-5-nitro-N-pent-4-yn-2-ylpyrimidin-4-amine?
The InChIKey is QIFNDQPHGMATRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4O2/c1-3-4-6(2)12-8-7(14(15)16)5-11-9(10)13-8/h1,5-6H,4H2,2H3,(H,11,12,13).
What are the key properties of 2-chloro-5-nitro-N-pent-4-yn-2-ylpyrimidin-4-amine?
2-chloro-5-nitro-N-pent-4-yn-2-ylpyrimidin-4-amine has a molecular weight of 240.65 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitro-N-pent-4-yn-2-ylpyrimidin-4-amine is sourced from PubChem (CID 106196060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).