6-chloro-N-heptan-2-yl-5-nitropyrimidin-4-amine

C11H17ClN4O2 — CID 55035621

IUPAC6-chloro-N-heptan-2-yl-5-nitropyrimidin-4-amine
SMILESCCCCCC(C)Nc1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H17ClN4O2/c1-3-4-5-6-8(2)15-11-9(16(17)18)10(12)13-7-14-11/h7-8H,3-6H2,1-2H3,(H,13,14,15)
InChIKeyURZSOQWTFHUECE-UHFFFAOYSA-N
MW272.74 g/mol
LogP3.42
Rot. Bonds7

About 6-chloro-N-heptan-2-yl-5-nitropyrimidin-4-amine

6-chloro-N-heptan-2-yl-5-nitropyrimidin-4-amine (PubChem CID 55035621) has the molecular formula C11H17ClN4O2 and a molecular weight of 272.74 g/mol. Its IUPAC name is 6-chloro-N-heptan-2-yl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-heptan-2-yl-5-nitropyrimidin-4-amine
PubChem CID55035621
Molecular FormulaC11H17ClN4O2
Molecular Weight272.74 g/mol
Exact Mass272.10
IUPAC Name6-chloro-N-heptan-2-yl-5-nitropyrimidin-4-amine
SMILESCCCCCC(C)Nc1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H17ClN4O2/c1-3-4-5-6-8(2)15-11-9(16(17)18)10(12)13-7-14-11/h7-8H,3-6H2,1-2H3,(H,13,14,15)
InChIKeyURZSOQWTFHUECE-UHFFFAOYSA-N
XLogP3.42
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 ≤ 53.42
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

4-N-heptan-2-yl-5-nitropyrimidine-4,6-diamine
CID 80803735
6-chloro-N-(4-methylpentan-2-yl)-5-nitropyrimidin-4-amine
CID 62100858
6-chloro-N-[4-(furan-2-yl)butan-2-yl]-5-nitropyrimidin-4-amine
CID 62100387
methyl 3-[(6-chloro-5-nitropyrimidin-4-yl)amino]butanoate
CID 114284007
6-chloro-N-(7-methyloctyl)-5-nitropyrimidin-4-amine
CID 107817575
6-N-hexadecyl-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine
CID 23494567
[(4S)-4-[(6-amino-5-nitropyrimidin-4-yl)amino]pentyl]-diethylazanium
CID 7067003
(2R)-1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-ol
CID 141342242
5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine
CID 4072396
4-N-butan-2-yl-6-N-(3-methylbutyl)-5-nitropyrimidine-4,6-diamine
CID 22537941
6-chloro-N-(1-cyclopropylbutan-2-yl)-5-nitropyrimidin-4-amine
CID 63995169
N-heptan-2-yl-4-nitro-1,3-benzothiazol-5-amine
CID 63540396

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-heptan-2-yl-5-nitropyrimidin-4-amine?
The IUPAC name of 6-chloro-N-heptan-2-yl-5-nitropyrimidin-4-amine (CID 55035621) is 6-chloro-N-heptan-2-yl-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-heptan-2-yl-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-heptan-2-yl-5-nitropyrimidin-4-amine is CCCCCC(C)Nc1ncnc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 6-chloro-N-heptan-2-yl-5-nitropyrimidin-4-amine?
The InChIKey is URZSOQWTFHUECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN4O2/c1-3-4-5-6-8(2)15-11-9(16(17)18)10(12)13-7-14-11/h7-8H,3-6H2,1-2H3,(H,13,14,15).
What are the key properties of 6-chloro-N-heptan-2-yl-5-nitropyrimidin-4-amine?
6-chloro-N-heptan-2-yl-5-nitropyrimidin-4-amine has a molecular weight of 272.74 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-heptan-2-yl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 55035621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).