4-N,6-dimethyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-phenylpyrimidine-2,4-diamine

C23H28N6 — CID 112927535

IUPAC4-N,6-dimethyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-phenylpyrimidine-2,4-diamine
SMILESCc1cc(N(C)c2ccccc2)nc(Nc2ccc(N3CCN(C)CC3)cc2)n1
InChIInChI=1S/C23H28N6/c1-18-17-22(28(3)20-7-5-4-6-8-20)26-23(24-18)25-19-9-11-21(12-10-19)29-15-13-27(2)14-16-29/h4-12,17H,13-16H2,1-3H3,(H,24,25,26)
InChIKeyZOHGIRALXOYYDP-UHFFFAOYSA-N
MW388.52 g/mol
LogP4.05
Rot. Bonds5

About 4-N,6-dimethyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-phenylpyrimidine-2,4-diamine

4-N,6-dimethyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-phenylpyrimidine-2,4-diamine (PubChem CID 112927535) has the molecular formula C23H28N6 and a molecular weight of 388.52 g/mol. Its IUPAC name is 4-N,6-dimethyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N,6-dimethyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-phenylpyrimidine-2,4-diamine
PubChem CID112927535
Molecular FormulaC23H28N6
Molecular Weight388.52 g/mol
Exact Mass388.24
IUPAC Name4-N,6-dimethyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-phenylpyrimidine-2,4-diamine
SMILESCc1cc(N(C)c2ccccc2)nc(Nc2ccc(N3CCN(C)CC3)cc2)n1
InChIInChI=1S/C23H28N6/c1-18-17-22(28(3)20-7-5-4-6-8-20)26-23(24-18)25-19-9-11-21(12-10-19)29-15-13-27(2)14-16-29/h4-12,17H,13-16H2,1-3H3,(H,24,25,26)
InChIKeyZOHGIRALXOYYDP-UHFFFAOYSA-N
XLogP4.05
TPSA47.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 54.05
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-N-ethyl-6-methyl-4-N-phenyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112928803
2-N-(3,4-dimethylphenyl)-4-N,6-dimethyl-4-N-phenylpyrimidine-2,4-diamine
CID 112927480
4-N-methyl-4-N-phenyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112902075
2-N-(3,4-dimethoxyphenyl)-4-N,6-dimethyl-4-N-phenylpyrimidine-2,4-diamine
CID 112927517
4-N-tert-butyl-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112924707
4-N-[3-(dimethylamino)propyl]-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112913561
5-N-benzyl-5-N-methyl-3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112949333
2-N,4-N,6-trimethyl-4-N-phenylpyrimidine-2,4-diamine
CID 19754221
N-methyl-3-[methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 167418271
N,N-diethyl-6-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-4-carboxamide
CID 109332408
3-[[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]benzonitrile
CID 112931834
6-methyl-4-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-N-propan-2-ylpyrimidine-2,4-diamine
CID 112907366

Frequently Asked Questions

What is the IUPAC name of 4-N,6-dimethyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-phenylpyrimidine-2,4-diamine?
The IUPAC name of 4-N,6-dimethyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-phenylpyrimidine-2,4-diamine (CID 112927535) is 4-N,6-dimethyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N,6-dimethyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N,6-dimethyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-phenylpyrimidine-2,4-diamine is Cc1cc(N(C)c2ccccc2)nc(Nc2ccc(N3CCN(C)CC3)cc2)n1.
What is the InChIKey of 4-N,6-dimethyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-phenylpyrimidine-2,4-diamine?
The InChIKey is ZOHGIRALXOYYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6/c1-18-17-22(28(3)20-7-5-4-6-8-20)26-23(24-18)25-19-9-11-21(12-10-19)29-15-13-27(2)14-16-29/h4-12,17H,13-16H2,1-3H3,(H,24,25,26).
What are the key properties of 4-N,6-dimethyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-phenylpyrimidine-2,4-diamine?
4-N,6-dimethyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-phenylpyrimidine-2,4-diamine has a molecular weight of 388.52 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,6-dimethyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 112927535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).