6-chloro-2-ethyl-5-nitro-N-pentylpyrimidin-4-amine

C11H17ClN4O2 — CID 82458956

IUPAC6-chloro-2-ethyl-5-nitro-N-pentylpyrimidin-4-amine
SMILESCCCCCNc1nc(CC)nc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H17ClN4O2/c1-3-5-6-7-13-11-9(16(17)18)10(12)14-8(4-2)15-11/h3-7H2,1-2H3,(H,13,14,15)
InChIKeySEGBOAGQTIJEDZ-UHFFFAOYSA-N
MW272.74 g/mol
LogP3.20
Rot. Bonds7

About 6-chloro-2-ethyl-5-nitro-N-pentylpyrimidin-4-amine

6-chloro-2-ethyl-5-nitro-N-pentylpyrimidin-4-amine (PubChem CID 82458956) has the molecular formula C11H17ClN4O2 and a molecular weight of 272.74 g/mol. Its IUPAC name is 6-chloro-2-ethyl-5-nitro-N-pentylpyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-2-ethyl-5-nitro-N-pentylpyrimidin-4-amine
PubChem CID82458956
Molecular FormulaC11H17ClN4O2
Molecular Weight272.74 g/mol
Exact Mass272.10
IUPAC Name6-chloro-2-ethyl-5-nitro-N-pentylpyrimidin-4-amine
SMILESCCCCCNc1nc(CC)nc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H17ClN4O2/c1-3-5-6-7-13-11-9(16(17)18)10(12)14-8(4-2)15-11/h3-7H2,1-2H3,(H,13,14,15)
InChIKeySEGBOAGQTIJEDZ-UHFFFAOYSA-N
XLogP3.20
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.74
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

6-chloro-N-hexyl-5-nitro-2-propylpyrimidin-4-amine
CID 82459060
6-chloro-2-ethyl-5-nitro-N-(3-propan-2-yloxypropyl)pyrimidin-4-amine
CID 82458946
N-butyl-6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-amine
CID 142846387
6-butoxy-2-ethyl-5-nitro-N-pentylpyrimidin-4-amine
CID 82455060
4,6-dichloro-5-nitro-N-pentylpyrimidin-2-amine
CID 87963286
N-butyl-2-ethyl-5-nitro-6-propoxypyrimidin-4-amine
CID 82454935
N-butyl-6-chloro-2-cyclopropyl-5-nitropyrimidin-4-amine
CID 82459009
6-butoxy-N-butyl-2-ethyl-5-nitropyrimidin-4-amine
CID 82455056
4,6-dimethyl-3-nitro-N-pentylpyridin-2-amine
CID 57151190
6-ethoxy-N-hexyl-5-nitro-2-propylpyrimidin-4-amine
CID 82454885
5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine
CID 4072396
4-N-hexyl-6-methyl-5-nitropyrimidine-2,4-diamine
CID 114044764

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-ethyl-5-nitro-N-pentylpyrimidin-4-amine?
The IUPAC name of 6-chloro-2-ethyl-5-nitro-N-pentylpyrimidin-4-amine (CID 82458956) is 6-chloro-2-ethyl-5-nitro-N-pentylpyrimidin-4-amine.
What is the SMILES notation for 6-chloro-2-ethyl-5-nitro-N-pentylpyrimidin-4-amine?
The canonical SMILES for 6-chloro-2-ethyl-5-nitro-N-pentylpyrimidin-4-amine is CCCCCNc1nc(CC)nc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 6-chloro-2-ethyl-5-nitro-N-pentylpyrimidin-4-amine?
The InChIKey is SEGBOAGQTIJEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN4O2/c1-3-5-6-7-13-11-9(16(17)18)10(12)14-8(4-2)15-11/h3-7H2,1-2H3,(H,13,14,15).
What are the key properties of 6-chloro-2-ethyl-5-nitro-N-pentylpyrimidin-4-amine?
6-chloro-2-ethyl-5-nitro-N-pentylpyrimidin-4-amine has a molecular weight of 272.74 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-ethyl-5-nitro-N-pentylpyrimidin-4-amine is sourced from PubChem (CID 82458956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).