N-benzyl-2-cyclopropyl-6-methoxy-5-nitropyrimidin-4-amine

C15H16N4O3 — CID 82458864

IUPACN-benzyl-2-cyclopropyl-6-methoxy-5-nitropyrimidin-4-amine
SMILESCOc1nc(C2CC2)nc(NCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H16N4O3/c1-22-15-12(19(20)21)14(17-13(18-15)11-7-8-11)16-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,16,17,18)
InChIKeyWAFHQALODGXLGR-UHFFFAOYSA-N
MW300.32 g/mol
LogP2.88
Rot. Bonds6

About N-benzyl-2-cyclopropyl-6-methoxy-5-nitropyrimidin-4-amine

N-benzyl-2-cyclopropyl-6-methoxy-5-nitropyrimidin-4-amine (PubChem CID 82458864) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is N-benzyl-2-cyclopropyl-6-methoxy-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-benzyl-2-cyclopropyl-6-methoxy-5-nitropyrimidin-4-amine
PubChem CID82458864
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC NameN-benzyl-2-cyclopropyl-6-methoxy-5-nitropyrimidin-4-amine
SMILESCOc1nc(C2CC2)nc(NCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H16N4O3/c1-22-15-12(19(20)21)14(17-13(18-15)11-7-8-11)16-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,16,17,18)
InChIKeyWAFHQALODGXLGR-UHFFFAOYSA-N
XLogP2.88
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-N-benzyl-2-cyclopropyl-6-ethoxypyrimidine-4,5-diamine
CID 82456251
N-benzyl-6-cyclohexyloxy-5-nitropyrimidin-4-amine
CID 23488246
2-cyclopropyl-N-(2-methoxyethyl)-6-(2-methylpropoxy)-5-nitropyrimidin-4-amine
CID 82458912
N-(2-cyclopropyl-6-ethoxy-5-nitropyrimidin-4-yl)-N',N'-dimethylethane-1,2-diamine
CID 82458878
4-N-benzyl-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-4,6-diamine
CID 7519661
N-benzyl-6-methyl-2-morpholin-4-yl-5-nitropyrimidin-4-amine
CID 2913057
4-N-cyclohexyl-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23487701
6-chloro-2-cyclopropyl-N-(2-methoxyethyl)-5-nitropyrimidin-4-amine
CID 82459022
2-cyclohexyl-N-ethyl-5-nitro-6-propoxypyrimidin-4-amine
CID 82458455
4-N-benzyl-2-N-(3-methoxypropyl)-5-nitropyrimidine-2,4,6-triamine
CID 3813019
N-benzyl-6-(benzylamino)-5-chloro-2-cyclopropylpyrimidine-4-carboxamide
CID 67094511
1-[6-(benzylamino)-5-chloro-2-cyclopropylpyrimidin-4-yl]-3-phenylpropan-1-one;methyl 6-(benzylamino)-5-chloro-2-cyclopropylpyrimidine-4-carboxylate;methyl 5,6-dichloro-2-cyclopropylpyrimidine-4-carboxylate
CID 159364379

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-cyclopropyl-6-methoxy-5-nitropyrimidin-4-amine?
The IUPAC name of N-benzyl-2-cyclopropyl-6-methoxy-5-nitropyrimidin-4-amine (CID 82458864) is N-benzyl-2-cyclopropyl-6-methoxy-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-benzyl-2-cyclopropyl-6-methoxy-5-nitropyrimidin-4-amine?
The canonical SMILES for N-benzyl-2-cyclopropyl-6-methoxy-5-nitropyrimidin-4-amine is COc1nc(C2CC2)nc(NCc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of N-benzyl-2-cyclopropyl-6-methoxy-5-nitropyrimidin-4-amine?
The InChIKey is WAFHQALODGXLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3/c1-22-15-12(19(20)21)14(17-13(18-15)11-7-8-11)16-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,16,17,18).
What are the key properties of N-benzyl-2-cyclopropyl-6-methoxy-5-nitropyrimidin-4-amine?
N-benzyl-2-cyclopropyl-6-methoxy-5-nitropyrimidin-4-amine has a molecular weight of 300.32 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-cyclopropyl-6-methoxy-5-nitropyrimidin-4-amine is sourced from PubChem (CID 82458864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).