N-butyl-6-chloro-2-cyclopropyl-5-nitropyrimidin-4-amine

C11H15ClN4O2 — CID 82459009

IUPACN-butyl-6-chloro-2-cyclopropyl-5-nitropyrimidin-4-amine
SMILESCCCCNc1nc(C2CC2)nc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H15ClN4O2/c1-2-3-6-13-11-8(16(17)18)9(12)14-10(15-11)7-4-5-7/h7H,2-6H2,1H3,(H,13,14,15)
InChIKeyIMQSVAZCXIBNGH-UHFFFAOYSA-N
MW270.72 g/mol
LogP3.13
Rot. Bonds6

About N-butyl-6-chloro-2-cyclopropyl-5-nitropyrimidin-4-amine

N-butyl-6-chloro-2-cyclopropyl-5-nitropyrimidin-4-amine (PubChem CID 82459009) has the molecular formula C11H15ClN4O2 and a molecular weight of 270.72 g/mol. Its IUPAC name is N-butyl-6-chloro-2-cyclopropyl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-butyl-6-chloro-2-cyclopropyl-5-nitropyrimidin-4-amine
PubChem CID82459009
Molecular FormulaC11H15ClN4O2
Molecular Weight270.72 g/mol
Exact Mass270.09
IUPAC NameN-butyl-6-chloro-2-cyclopropyl-5-nitropyrimidin-4-amine
SMILESCCCCNc1nc(C2CC2)nc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H15ClN4O2/c1-2-3-6-13-11-8(16(17)18)9(12)14-10(15-11)7-4-5-7/h7H,2-6H2,1H3,(H,13,14,15)
InChIKeyIMQSVAZCXIBNGH-UHFFFAOYSA-N
XLogP3.13
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 53.13
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-cyclopropyl-N-(2-methoxyethyl)-5-nitropyrimidin-4-amine
CID 82459022
6-chloro-2-cyclopropyl-N-(2-methylpropyl)-5-nitropyrimidin-4-amine
CID 82459024
N-butan-2-yl-6-chloro-2-cyclopropyl-5-nitropyrimidin-4-amine
CID 82459020
N-butyl-6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-amine
CID 142846387
6-chloro-2-ethyl-5-nitro-N-pentylpyrimidin-4-amine
CID 82458956
6-chloro-N-hexyl-5-nitro-2-propylpyrimidin-4-amine
CID 82459060
4-N-butyl-2-cyclopropyl-6-N-ethyl-5-methylpyrimidine-4,6-diamine
CID 80981195
4,6-dichloro-5-nitro-N-pentylpyrimidin-2-amine
CID 87963286
N-(2-cyclopropyl-6-ethoxy-5-nitropyrimidin-4-yl)-N',N'-dimethylethane-1,2-diamine
CID 82458878
6-chloro-2-ethyl-5-nitro-N-(3-propan-2-yloxypropyl)pyrimidin-4-amine
CID 82458946
2-cyclopropyl-6-N-ethyl-4-N-hexyl-5-methylpyrimidine-4,6-diamine
CID 80985625
N-butan-2-yl-6-butoxy-2-cyclopropyl-5-nitropyrimidin-4-amine
CID 82458922

Frequently Asked Questions

What is the IUPAC name of N-butyl-6-chloro-2-cyclopropyl-5-nitropyrimidin-4-amine?
The IUPAC name of N-butyl-6-chloro-2-cyclopropyl-5-nitropyrimidin-4-amine (CID 82459009) is N-butyl-6-chloro-2-cyclopropyl-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-butyl-6-chloro-2-cyclopropyl-5-nitropyrimidin-4-amine?
The canonical SMILES for N-butyl-6-chloro-2-cyclopropyl-5-nitropyrimidin-4-amine is CCCCNc1nc(C2CC2)nc(Cl)c1[N+](=O)[O-].
What is the InChIKey of N-butyl-6-chloro-2-cyclopropyl-5-nitropyrimidin-4-amine?
The InChIKey is IMQSVAZCXIBNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN4O2/c1-2-3-6-13-11-8(16(17)18)9(12)14-10(15-11)7-4-5-7/h7H,2-6H2,1H3,(H,13,14,15).
What are the key properties of N-butyl-6-chloro-2-cyclopropyl-5-nitropyrimidin-4-amine?
N-butyl-6-chloro-2-cyclopropyl-5-nitropyrimidin-4-amine has a molecular weight of 270.72 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-chloro-2-cyclopropyl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 82459009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).