6-chloro-N-(1-cyclopropylbutan-2-yl)-5-nitropyrimidin-4-amine

C11H15ClN4O2 — CID 63995169

IUPAC6-chloro-N-(1-cyclopropylbutan-2-yl)-5-nitropyrimidin-4-amine
SMILESCCC(CC1CC1)Nc1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H15ClN4O2/c1-2-8(5-7-3-4-7)15-11-9(16(17)18)10(12)13-6-14-11/h6-8H,2-5H2,1H3,(H,13,14,15)
InChIKeyODFLFWHWDOAFGW-UHFFFAOYSA-N
MW270.72 g/mol
LogP3.03
Rot. Bonds6

About 6-chloro-N-(1-cyclopropylbutan-2-yl)-5-nitropyrimidin-4-amine

6-chloro-N-(1-cyclopropylbutan-2-yl)-5-nitropyrimidin-4-amine (PubChem CID 63995169) has the molecular formula C11H15ClN4O2 and a molecular weight of 270.72 g/mol. Its IUPAC name is 6-chloro-N-(1-cyclopropylbutan-2-yl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-(1-cyclopropylbutan-2-yl)-5-nitropyrimidin-4-amine
PubChem CID63995169
Molecular FormulaC11H15ClN4O2
Molecular Weight270.72 g/mol
Exact Mass270.09
IUPAC Name6-chloro-N-(1-cyclopropylbutan-2-yl)-5-nitropyrimidin-4-amine
SMILESCCC(CC1CC1)Nc1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H15ClN4O2/c1-2-8(5-7-3-4-7)15-11-9(16(17)18)10(12)13-6-14-11/h6-8H,2-5H2,1H3,(H,13,14,15)
InChIKeyODFLFWHWDOAFGW-UHFFFAOYSA-N
XLogP3.03
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 ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(1-cyclopropylbutan-2-yl)-5-ethylpyrimidin-4-amine
CID 63996761
N-(1-cyclopropylbutan-2-yl)-6-nitroquinazolin-4-amine
CID 64589271
6-chloro-N-(4-methylpentan-2-yl)-5-nitropyrimidin-4-amine
CID 62100858
6-chloro-N-heptan-2-yl-5-nitropyrimidin-4-amine
CID 55035621
3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-4-methoxybutan-1-ol
CID 106162487
6-N-ethyl-4-N-hexan-3-yl-5-nitropyrimidine-4,6-diamine
CID 80817413
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-6-chloro-5-nitropyrimidin-4-amine
CID 62100526
6-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-nitropyrimidin-4-amine
CID 114516456
methyl 3-[(6-chloro-5-nitropyrimidin-4-yl)amino]butanoate
CID 114284007
4-N-(1-methoxybutan-2-yl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80837681
(2R)-1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-ol
CID 141342242
6-chloro-N-(2-methylcyclohexyl)-5-nitropyrimidin-4-amine
CID 62101023

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(1-cyclopropylbutan-2-yl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-chloro-N-(1-cyclopropylbutan-2-yl)-5-nitropyrimidin-4-amine (CID 63995169) is 6-chloro-N-(1-cyclopropylbutan-2-yl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-(1-cyclopropylbutan-2-yl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-(1-cyclopropylbutan-2-yl)-5-nitropyrimidin-4-amine is CCC(CC1CC1)Nc1ncnc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 6-chloro-N-(1-cyclopropylbutan-2-yl)-5-nitropyrimidin-4-amine?
The InChIKey is ODFLFWHWDOAFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN4O2/c1-2-8(5-7-3-4-7)15-11-9(16(17)18)10(12)13-6-14-11/h6-8H,2-5H2,1H3,(H,13,14,15).
What are the key properties of 6-chloro-N-(1-cyclopropylbutan-2-yl)-5-nitropyrimidin-4-amine?
6-chloro-N-(1-cyclopropylbutan-2-yl)-5-nitropyrimidin-4-amine has a molecular weight of 270.72 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(1-cyclopropylbutan-2-yl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 63995169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).