4,6-dichloro-5-nitro-N-pentylpyrimidin-2-amine

C9H12Cl2N4O2 — CID 87963286

IUPAC4,6-dichloro-5-nitro-N-pentylpyrimidin-2-amine
SMILESCCCCCNc1nc(Cl)c([N+](=O)[O-])c(Cl)n1
InChIInChI=1S/C9H12Cl2N4O2/c1-2-3-4-5-12-9-13-7(10)6(15(16)17)8(11)14-9/h2-5H2,1H3,(H,12,13,14)
InChIKeyATBGBVDXKOQIHX-UHFFFAOYSA-N
MW279.13 g/mol
LogP3.29
Rot. Bonds6

About 4,6-dichloro-5-nitro-N-pentylpyrimidin-2-amine

4,6-dichloro-5-nitro-N-pentylpyrimidin-2-amine (PubChem CID 87963286) has the molecular formula C9H12Cl2N4O2 and a molecular weight of 279.13 g/mol. Its IUPAC name is 4,6-dichloro-5-nitro-N-pentylpyrimidin-2-amine.

Molecular Properties

Compound Name4,6-dichloro-5-nitro-N-pentylpyrimidin-2-amine
PubChem CID87963286
Molecular FormulaC9H12Cl2N4O2
Molecular Weight279.13 g/mol
Exact Mass278.03
IUPAC Name4,6-dichloro-5-nitro-N-pentylpyrimidin-2-amine
SMILESCCCCCNc1nc(Cl)c([N+](=O)[O-])c(Cl)n1
InChIInChI=1S/C9H12Cl2N4O2/c1-2-3-4-5-12-9-13-7(10)6(15(16)17)8(11)14-9/h2-5H2,1H3,(H,12,13,14)
InChIKeyATBGBVDXKOQIHX-UHFFFAOYSA-N
XLogP3.29
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.13
LogP ≤ 53.29
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-chloro-N-hexyl-5-nitro-2-propylpyrimidin-4-amine
CID 82459060
4,6-dichloro-2-N-pentylpyrimidine-2,5-diamine
CID 87963058
N-butyl-6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-amine
CID 142846387
N-butyl-6-chloro-2-cyclopropyl-5-nitropyrimidin-4-amine
CID 82459009
5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine
CID 4072396
4-chloro-6-[2-[4-chloro-6-(pentylamino)-1,3,5-triazin-2-yl]hydrazinyl]-N-pentyl-1,3,5-triazin-2-amine
CID 134109285
4,6-dimethyl-3-nitro-N-pentylpyridin-2-amine
CID 57151190
4-N-hexyl-6-methyl-5-nitropyrimidine-2,4-diamine
CID 114044764
N-butyl-4,6-dichloro-1,3,5-triazin-2-amine
CID 139203727
5-[5-chloro-3-(hexylamino)-2-nitroanilino]pentan-1-ol
CID 159653172
6-methoxy-2-methyl-5-nitro-N-pentylpyrimidin-4-amine
CID 82454684

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-5-nitro-N-pentylpyrimidin-2-amine?
The IUPAC name of 4,6-dichloro-5-nitro-N-pentylpyrimidin-2-amine (CID 87963286) is 4,6-dichloro-5-nitro-N-pentylpyrimidin-2-amine.
What is the SMILES notation for 4,6-dichloro-5-nitro-N-pentylpyrimidin-2-amine?
The canonical SMILES for 4,6-dichloro-5-nitro-N-pentylpyrimidin-2-amine is CCCCCNc1nc(Cl)c([N+](=O)[O-])c(Cl)n1.
What is the InChIKey of 4,6-dichloro-5-nitro-N-pentylpyrimidin-2-amine?
The InChIKey is ATBGBVDXKOQIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl2N4O2/c1-2-3-4-5-12-9-13-7(10)6(15(16)17)8(11)14-9/h2-5H2,1H3,(H,12,13,14).
What are the key properties of 4,6-dichloro-5-nitro-N-pentylpyrimidin-2-amine?
4,6-dichloro-5-nitro-N-pentylpyrimidin-2-amine has a molecular weight of 279.13 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-5-nitro-N-pentylpyrimidin-2-amine is sourced from PubChem (CID 87963286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).