N-(1-adamantyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine

C24H29FN6O2 — CID 22525821

IUPACN-(1-adamantyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(NC23CC4CC(CC(C4)C2)C3)ncnc1N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C24H29FN6O2/c25-19-3-1-2-4-20(19)29-5-7-30(8-6-29)23-21(31(32)33)22(26-15-27-23)28-24-12-16-9-17(13-24)11-18(10-16)14-24/h1-4,15-18H,5-14H2,(H,26,27,28)
InChIKeySITOYSUVXUFMBQ-UHFFFAOYSA-N
MW452.53 g/mol
LogP4.23
Rot. Bonds5

About N-(1-adamantyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine

N-(1-adamantyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine (PubChem CID 22525821) has the molecular formula C24H29FN6O2 and a molecular weight of 452.53 g/mol. Its IUPAC name is N-(1-adamantyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-(1-adamantyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
PubChem CID22525821
Molecular FormulaC24H29FN6O2
Molecular Weight452.53 g/mol
Exact Mass452.23
IUPAC NameN-(1-adamantyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(NC23CC4CC(CC(C4)C2)C3)ncnc1N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C24H29FN6O2/c25-19-3-1-2-4-20(19)29-5-7-30(8-6-29)23-21(31(32)33)22(26-15-27-23)28-24-12-16-9-17(13-24)11-18(10-16)14-24/h1-4,15-18H,5-14H2,(H,26,27,28)
InChIKeySITOYSUVXUFMBQ-UHFFFAOYSA-N
XLogP4.23
TPSA87.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-adamantyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 22525822
6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitro-N-phenylpyrimidin-4-amine
CID 22531858
N-[(4-fluorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 22538456
6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitro-N-pyridin-3-ylpyrimidin-4-amine
CID 22528030
N-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4,5-dimethyl-1,3-thiazol-2-amine
CID 22533974
N-[4-[[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 22538119
6-[4-(2-fluorophenyl)piperazin-1-yl]-N-hexadecyl-5-nitropyrimidin-4-amine
CID 23494553
4-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine
CID 22538453
N-(4-chloro-2-methylphenyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23485158
N-(3-chloro-4-methylphenyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23485370
8-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 3758590
4-N-(1-adamantyl)-6-N-cyclopentyl-5-nitropyrimidine-4,6-diamine
CID 22525829

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
The IUPAC name of N-(1-adamantyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine (CID 22525821) is N-(1-adamantyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-(1-adamantyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
The canonical SMILES for N-(1-adamantyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine is O=[N+]([O-])c1c(NC23CC4CC(CC(C4)C2)C3)ncnc1N1CCN(c2ccccc2F)CC1.
What is the InChIKey of N-(1-adamantyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
The InChIKey is SITOYSUVXUFMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O2/c25-19-3-1-2-4-20(19)29-5-7-30(8-6-29)23-21(31(32)33)22(26-15-27-23)28-24-12-16-9-17(13-24)11-18(10-16)14-24/h1-4,15-18H,5-14H2,(H,26,27,28).
What are the key properties of N-(1-adamantyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
N-(1-adamantyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine has a molecular weight of 452.53 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 22525821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).