6-chloro-N-hexyl-5-nitro-2-propylpyrimidin-4-amine

C13H21ClN4O2 — CID 82459060

IUPAC6-chloro-N-hexyl-5-nitro-2-propylpyrimidin-4-amine
SMILESCCCCCCNc1nc(CCC)nc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H21ClN4O2/c1-3-5-6-7-9-15-13-11(18(19)20)12(14)16-10(17-13)8-4-2/h3-9H2,1-2H3,(H,15,16,17)
InChIKeyOFVLKGHVLRRFNJ-UHFFFAOYSA-N
MW300.79 g/mol
LogP3.98
Rot. Bonds9

About 6-chloro-N-hexyl-5-nitro-2-propylpyrimidin-4-amine

6-chloro-N-hexyl-5-nitro-2-propylpyrimidin-4-amine (PubChem CID 82459060) has the molecular formula C13H21ClN4O2 and a molecular weight of 300.79 g/mol. Its IUPAC name is 6-chloro-N-hexyl-5-nitro-2-propylpyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-hexyl-5-nitro-2-propylpyrimidin-4-amine
PubChem CID82459060
Molecular FormulaC13H21ClN4O2
Molecular Weight300.79 g/mol
Exact Mass300.14
IUPAC Name6-chloro-N-hexyl-5-nitro-2-propylpyrimidin-4-amine
SMILESCCCCCCNc1nc(CCC)nc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H21ClN4O2/c1-3-5-6-7-9-15-13-11(18(19)20)12(14)16-10(17-13)8-4-2/h3-9H2,1-2H3,(H,15,16,17)
InChIKeyOFVLKGHVLRRFNJ-UHFFFAOYSA-N
XLogP3.98
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.98
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-2-ethyl-5-nitro-N-pentylpyrimidin-4-amine
CID 82458956
6-ethoxy-N-hexyl-5-nitro-2-propylpyrimidin-4-amine
CID 82454885
N-butyl-6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-amine
CID 142846387
4,6-dichloro-5-nitro-N-pentylpyrimidin-2-amine
CID 87963286
N-butan-2-yl-6-chloro-5-nitro-2-propylpyrimidin-4-amine
CID 82459074
N-butyl-6-chloro-2-cyclopropyl-5-nitropyrimidin-4-amine
CID 82459009
6-chloro-2-ethyl-5-nitro-N-(3-propan-2-yloxypropyl)pyrimidin-4-amine
CID 82458946
4-N-hexyl-6-methyl-5-nitropyrimidine-2,4-diamine
CID 114044764
6-butoxy-2-ethyl-5-nitro-N-pentylpyrimidin-4-amine
CID 82455060
4,6-dimethyl-3-nitro-N-pentylpyridin-2-amine
CID 57151190
5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine
CID 4072396
4-[(6-chloro-5-methyl-2-propylpyrimidin-4-yl)amino]butan-1-ol
CID 106842928

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-hexyl-5-nitro-2-propylpyrimidin-4-amine?
The IUPAC name of 6-chloro-N-hexyl-5-nitro-2-propylpyrimidin-4-amine (CID 82459060) is 6-chloro-N-hexyl-5-nitro-2-propylpyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-hexyl-5-nitro-2-propylpyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-hexyl-5-nitro-2-propylpyrimidin-4-amine is CCCCCCNc1nc(CCC)nc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 6-chloro-N-hexyl-5-nitro-2-propylpyrimidin-4-amine?
The InChIKey is OFVLKGHVLRRFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN4O2/c1-3-5-6-7-9-15-13-11(18(19)20)12(14)16-10(17-13)8-4-2/h3-9H2,1-2H3,(H,15,16,17).
What are the key properties of 6-chloro-N-hexyl-5-nitro-2-propylpyrimidin-4-amine?
6-chloro-N-hexyl-5-nitro-2-propylpyrimidin-4-amine has a molecular weight of 300.79 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-hexyl-5-nitro-2-propylpyrimidin-4-amine is sourced from PubChem (CID 82459060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).