6-chloro-5-nitro-N-[(E)-pent-3-enyl]pyrimidin-4-amine

C9H11ClN4O2 — CID 106195915

IUPAC6-chloro-5-nitro-N-[(E)-pent-3-enyl]pyrimidin-4-amine
SMILESC/C=C/CCNc1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H11ClN4O2/c1-2-3-4-5-11-9-7(14(15)16)8(10)12-6-13-9/h2-3,6H,4-5H2,1H3,(H,11,12,13)/b3-2+
InChIKeyOBGLTCUZIYKCCY-NSCUHMNNSA-N
MW242.67 g/mol
LogP2.42
Rot. Bonds5

About 6-chloro-5-nitro-N-[(E)-pent-3-enyl]pyrimidin-4-amine

6-chloro-5-nitro-N-[(E)-pent-3-enyl]pyrimidin-4-amine (PubChem CID 106195915) has the molecular formula C9H11ClN4O2 and a molecular weight of 242.67 g/mol. Its IUPAC name is 6-chloro-5-nitro-N-[(E)-pent-3-enyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-5-nitro-N-[(E)-pent-3-enyl]pyrimidin-4-amine
PubChem CID106195915
Molecular FormulaC9H11ClN4O2
Molecular Weight242.67 g/mol
Exact Mass242.06
IUPAC Name6-chloro-5-nitro-N-[(E)-pent-3-enyl]pyrimidin-4-amine
SMILESC/C=C/CCNc1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H11ClN4O2/c1-2-3-4-5-11-9-7(14(15)16)8(10)12-6-13-9/h2-3,6H,4-5H2,1H3,(H,11,12,13)/b3-2+
InChIKeyOBGLTCUZIYKCCY-NSCUHMNNSA-N
XLogP2.42
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.67
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-one
CID 154151713
6-chloro-N-(3-methylsulfonylpropyl)-5-nitropyrimidin-4-amine
CID 62100715
(2R)-1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-ol
CID 141342242
6-chloro-N-(7-methyloctyl)-5-nitropyrimidin-4-amine
CID 107817575
3-chloro-5-nitro-N-[(E)-pent-3-enyl]pyridin-2-amine
CID 103679882
6-chloro-5-nitro-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine
CID 106431901
3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-2-methylpropane-1,2-diol
CID 66169975
2-[2-[(6-chloro-5-nitropyrimidin-4-yl)amino]ethoxy]ethanol
CID 62505223
6-chloro-N-(2-methyl-3-methylsulfanylpropyl)-5-nitropyrimidin-4-amine
CID 63959675
6-chloro-N-[2-(3,5-difluorophenyl)ethyl]-5-nitropyrimidin-4-amine
CID 62614734
3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-N-cyclopropylpropanamide
CID 79401733
6-chloro-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine
CID 23477420

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-nitro-N-[(E)-pent-3-enyl]pyrimidin-4-amine?
The IUPAC name of 6-chloro-5-nitro-N-[(E)-pent-3-enyl]pyrimidin-4-amine (CID 106195915) is 6-chloro-5-nitro-N-[(E)-pent-3-enyl]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-5-nitro-N-[(E)-pent-3-enyl]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-5-nitro-N-[(E)-pent-3-enyl]pyrimidin-4-amine is C/C=C/CCNc1ncnc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 6-chloro-5-nitro-N-[(E)-pent-3-enyl]pyrimidin-4-amine?
The InChIKey is OBGLTCUZIYKCCY-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H11ClN4O2/c1-2-3-4-5-11-9-7(14(15)16)8(10)12-6-13-9/h2-3,6H,4-5H2,1H3,(H,11,12,13)/b3-2+.
What are the key properties of 6-chloro-5-nitro-N-[(E)-pent-3-enyl]pyrimidin-4-amine?
6-chloro-5-nitro-N-[(E)-pent-3-enyl]pyrimidin-4-amine has a molecular weight of 242.67 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-nitro-N-[(E)-pent-3-enyl]pyrimidin-4-amine is sourced from PubChem (CID 106195915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).