N-(4-methylpiperazin-1-yl)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine

C18H24N6O3 — CID 23490645

IUPACN-(4-methylpiperazin-1-yl)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine
SMILESCC(C)c1ccc(Oc2ncnc(NN3CCN(C)CC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H24N6O3/c1-13(2)14-4-6-15(7-5-14)27-18-16(24(25)26)17(19-12-20-18)21-23-10-8-22(3)9-11-23/h4-7,12-13H,8-11H2,1-3H3,(H,19,20,21)
InChIKeyOZSPFCOCLZZSFV-UHFFFAOYSA-N
MW372.43 g/mol
LogP2.87
Rot. Bonds6

About N-(4-methylpiperazin-1-yl)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine

N-(4-methylpiperazin-1-yl)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine (PubChem CID 23490645) has the molecular formula C18H24N6O3 and a molecular weight of 372.43 g/mol. Its IUPAC name is N-(4-methylpiperazin-1-yl)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-methylpiperazin-1-yl)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine
PubChem CID23490645
Molecular FormulaC18H24N6O3
Molecular Weight372.43 g/mol
Exact Mass372.19
IUPAC NameN-(4-methylpiperazin-1-yl)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine
SMILESCC(C)c1ccc(Oc2ncnc(NN3CCN(C)CC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H24N6O3/c1-13(2)14-4-6-15(7-5-14)27-18-16(24(25)26)17(19-12-20-18)21-23-10-8-22(3)9-11-23/h4-7,12-13H,8-11H2,1-3H3,(H,19,20,21)
InChIKeyOZSPFCOCLZZSFV-UHFFFAOYSA-N
XLogP2.87
TPSA96.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-(1-methoxypropan-2-yl)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine
CID 23490772
6-(5-bromoquinolin-8-yl)oxy-N-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 22526415
5-nitro-6-(4-propan-2-ylphenoxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-4-amine
CID 23490659
4-(3,4-dimethylphenoxy)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidine
CID 23490782
2-methyl-N-[5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-yl]quinolin-8-amine
CID 23490652
6-(4-chlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 2822070
6-(2-tert-butylhydrazinyl)-N-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 22526414
N-butan-2-yl-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22538940
6-N-(4-iodophenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 22526362
6-methyl-N-[5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-yl]-1,3-benzothiazol-2-amine
CID 23490699
6-N-(2,5-dichlorophenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 22526342
N-butan-2-yl-5-nitro-6-phenoxypyrimidin-4-amine
CID 22537387

Frequently Asked Questions

What is the IUPAC name of N-(4-methylpiperazin-1-yl)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine?
The IUPAC name of N-(4-methylpiperazin-1-yl)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine (CID 23490645) is N-(4-methylpiperazin-1-yl)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine.
What is the SMILES notation for N-(4-methylpiperazin-1-yl)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine?
The canonical SMILES for N-(4-methylpiperazin-1-yl)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine is CC(C)c1ccc(Oc2ncnc(NN3CCN(C)CC3)c2[N+](=O)[O-])cc1.
What is the InChIKey of N-(4-methylpiperazin-1-yl)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine?
The InChIKey is OZSPFCOCLZZSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O3/c1-13(2)14-4-6-15(7-5-14)27-18-16(24(25)26)17(19-12-20-18)21-23-10-8-22(3)9-11-23/h4-7,12-13H,8-11H2,1-3H3,(H,19,20,21).
What are the key properties of N-(4-methylpiperazin-1-yl)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine?
N-(4-methylpiperazin-1-yl)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine has a molecular weight of 372.43 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylpiperazin-1-yl)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine is sourced from PubChem (CID 23490645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).