N-(1-methoxypropan-2-yl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine

C18H24N6O3 — CID 23490587

IUPACN-(1-methoxypropan-2-yl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
SMILESCOCC(C)Nc1ncnc(N2CCN(c3ccccc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C18H24N6O3/c1-14(12-27-2)21-17-16(24(25)26)18(20-13-19-17)23-10-8-22(9-11-23)15-6-4-3-5-7-15/h3-7,13-14H,8-12H2,1-2H3,(H,19,20,21)
InChIKeyPUGAOLCJKVTSAQ-UHFFFAOYSA-N
MW372.43 g/mol
LogP2.16
Rot. Bonds7

About N-(1-methoxypropan-2-yl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine

N-(1-methoxypropan-2-yl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine (PubChem CID 23490587) has the molecular formula C18H24N6O3 and a molecular weight of 372.43 g/mol. Its IUPAC name is N-(1-methoxypropan-2-yl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1-methoxypropan-2-yl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
PubChem CID23490587
Molecular FormulaC18H24N6O3
Molecular Weight372.43 g/mol
Exact Mass372.19
IUPAC NameN-(1-methoxypropan-2-yl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
SMILESCOCC(C)Nc1ncnc(N2CCN(c3ccccc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C18H24N6O3/c1-14(12-27-2)21-17-16(24(25)26)18(20-13-19-17)23-10-8-22(9-11-23)15-6-4-3-5-7-15/h3-7,13-14H,8-12H2,1-2H3,(H,19,20,21)
InChIKeyPUGAOLCJKVTSAQ-UHFFFAOYSA-N
XLogP2.16
TPSA96.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 52.16
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

6-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(1-methoxypropan-2-yl)-5-nitropyrimidin-4-amine
CID 23490952
5-nitro-4,6-bis(4-phenylpiperazin-1-yl)pyrimidine
CID 23490429
N-(4-methoxyphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 23490505
6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitro-N-phenylpyrimidin-4-amine
CID 23490857
6-morpholin-4-yl-5-nitro-N-(1-phenylethyl)pyrimidin-4-amine
CID 23489551
6-(3,5-dimethylpyrazol-1-yl)-N-(1-methoxypropan-2-yl)-5-nitropyrimidin-4-amine
CID 22538924
5-nitro-N-propan-2-yl-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 23487470
5-nitro-6-(4-phenylpiperazin-1-yl)-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 23484152
N-(5-methyl-2-pyridinyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 23490569
N-(3,4-dimethylphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 23484797
N-(6-methyl-2-pyridinyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 23480795
6-N-cycloheptyl-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22538876

Frequently Asked Questions

What is the IUPAC name of N-(1-methoxypropan-2-yl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine?
The IUPAC name of N-(1-methoxypropan-2-yl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine (CID 23490587) is N-(1-methoxypropan-2-yl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine.
What is the SMILES notation for N-(1-methoxypropan-2-yl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine?
The canonical SMILES for N-(1-methoxypropan-2-yl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine is COCC(C)Nc1ncnc(N2CCN(c3ccccc3)CC2)c1[N+](=O)[O-].
What is the InChIKey of N-(1-methoxypropan-2-yl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine?
The InChIKey is PUGAOLCJKVTSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O3/c1-14(12-27-2)21-17-16(24(25)26)18(20-13-19-17)23-10-8-22(9-11-23)15-6-4-3-5-7-15/h3-7,13-14H,8-12H2,1-2H3,(H,19,20,21).
What are the key properties of N-(1-methoxypropan-2-yl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine?
N-(1-methoxypropan-2-yl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine has a molecular weight of 372.43 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methoxypropan-2-yl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 23490587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).