N-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenoxypyrimidin-2-amine

C21H23N5O — CID 172514967

IUPACN-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenoxypyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3nccc(Oc4ccccc4)n3)cc2)CC1
InChIInChI=1S/C21H23N5O/c1-25-13-15-26(16-14-25)18-9-7-17(8-10-18)23-21-22-12-11-20(24-21)27-19-5-3-2-4-6-19/h2-12H,13-16H2,1H3,(H,22,23,24)
InChIKeyQSJHPEUHUQEULX-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.76
Rot. Bonds5

About N-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenoxypyrimidin-2-amine

N-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenoxypyrimidin-2-amine (PubChem CID 172514967) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenoxypyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenoxypyrimidin-2-amine
PubChem CID172514967
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC NameN-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenoxypyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3nccc(Oc4ccccc4)n3)cc2)CC1
InChIInChI=1S/C21H23N5O/c1-25-13-15-26(16-14-25)18-9-7-17(8-10-18)23-21-22-12-11-20(24-21)27-19-5-3-2-4-6-19/h2-12H,13-16H2,1H3,(H,22,23,24)
InChIKeyQSJHPEUHUQEULX-UHFFFAOYSA-N
XLogP3.76
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-(4-fluorophenoxy)-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-2-amine
CID 56575580
4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112888637
2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 112890634
4-N-(4-methylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112901954
4-[2-(2-methoxyphenoxy)benzimidazol-1-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 11432161
4-(4-ethylpiperazin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 112888335
1-[2-methyl-4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 59864165
2-N-(2-methylphenyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112901856
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(1H-pyrazol-4-yl)pyrimidin-2-amine
CID 141081126
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(5-phenyl-1H-pyrazol-4-yl)pyrimidin-2-amine
CID 141081134
4-N-[(2-fluorophenyl)methyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112891199
4-N-methyl-4-N-phenyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112902075

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenoxypyrimidin-2-amine?
The IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenoxypyrimidin-2-amine (CID 172514967) is N-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenoxypyrimidin-2-amine.
What is the SMILES notation for N-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenoxypyrimidin-2-amine?
The canonical SMILES for N-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenoxypyrimidin-2-amine is CN1CCN(c2ccc(Nc3nccc(Oc4ccccc4)n3)cc2)CC1.
What is the InChIKey of N-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenoxypyrimidin-2-amine?
The InChIKey is QSJHPEUHUQEULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O/c1-25-13-15-26(16-14-25)18-9-7-17(8-10-18)23-21-22-12-11-20(24-21)27-19-5-3-2-4-6-19/h2-12H,13-16H2,1H3,(H,22,23,24).
What are the key properties of N-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenoxypyrimidin-2-amine?
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenoxypyrimidin-2-amine has a molecular weight of 361.45 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenoxypyrimidin-2-amine is sourced from PubChem (CID 172514967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).