2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(1-phenylethyl)pyrimidine-2,4-diamine

C23H28N6 — CID 112890634

IUPAC2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(1-phenylethyl)pyrimidine-2,4-diamine
SMILESCC(Nc1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1)c1ccccc1
InChIInChI=1S/C23H28N6/c1-18(19-6-4-3-5-7-19)25-22-12-13-24-23(27-22)26-20-8-10-21(11-9-20)29-16-14-28(2)15-17-29/h3-13,18H,14-17H2,1-2H3,(H2,24,25,26,27)
InChIKeyIAKSCZCXJIGXIX-UHFFFAOYSA-N
MW388.52 g/mol
LogP4.15
Rot. Bonds6

About 2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(1-phenylethyl)pyrimidine-2,4-diamine

2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(1-phenylethyl)pyrimidine-2,4-diamine (PubChem CID 112890634) has the molecular formula C23H28N6 and a molecular weight of 388.52 g/mol. Its IUPAC name is 2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(1-phenylethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(1-phenylethyl)pyrimidine-2,4-diamine
PubChem CID112890634
Molecular FormulaC23H28N6
Molecular Weight388.52 g/mol
Exact Mass388.24
IUPAC Name2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(1-phenylethyl)pyrimidine-2,4-diamine
SMILESCC(Nc1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1)c1ccccc1
InChIInChI=1S/C23H28N6/c1-18(19-6-4-3-5-7-19)25-22-12-13-24-23(27-22)26-20-8-10-21(11-9-20)29-16-14-28(2)15-17-29/h3-13,18H,14-17H2,1-2H3,(H2,24,25,26,27)
InChIKeyIAKSCZCXJIGXIX-UHFFFAOYSA-N
XLogP4.15
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 54.15
H-Bond Donors ≤ 52
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

2-N-phenyl-4-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 112890568
4-N-(4-methylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112901954
4-N-propan-2-yl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112882085
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-phenoxypyrimidin-2-amine
CID 172514967
4-N-[(2-fluorophenyl)methyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112891199
4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112888637
4-N-(2,4-dimethylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112902457
6-methyl-4-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-N-propan-2-ylpyrimidine-2,4-diamine
CID 112907366
2-[[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-1-phenylethanol
CID 24822683
4-(4-ethylpiperazin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 112888335
4-N-(4-bromophenyl)-2-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 112890739

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(1-phenylethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(1-phenylethyl)pyrimidine-2,4-diamine (CID 112890634) is 2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(1-phenylethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(1-phenylethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(1-phenylethyl)pyrimidine-2,4-diamine is CC(Nc1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1)c1ccccc1.
What is the InChIKey of 2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(1-phenylethyl)pyrimidine-2,4-diamine?
The InChIKey is IAKSCZCXJIGXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6/c1-18(19-6-4-3-5-7-19)25-22-12-13-24-23(27-22)26-20-8-10-21(11-9-20)29-16-14-28(2)15-17-29/h3-13,18H,14-17H2,1-2H3,(H2,24,25,26,27).
What are the key properties of 2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(1-phenylethyl)pyrimidine-2,4-diamine?
2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(1-phenylethyl)pyrimidine-2,4-diamine has a molecular weight of 388.52 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(1-phenylethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112890634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).