4-N-[3-(dimethylamino)propyl]-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine

C21H33N7 — CID 112913561

IUPAC4-N-[3-(dimethylamino)propyl]-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCc1cc(NCCCN(C)C)nc(Nc2ccc(N3CCN(C)CC3)cc2)n1
InChIInChI=1S/C21H33N7/c1-17-16-20(22-10-5-11-26(2)3)25-21(23-17)24-18-6-8-19(9-7-18)28-14-12-27(4)13-15-28/h6-9,16H,5,10-15H2,1-4H3,(H2,22,23,24,25)
InChIKeyKNVZCDWLDDRLIF-UHFFFAOYSA-N
MW383.54 g/mol
LogP2.64
Rot. Bonds8

About 4-N-[3-(dimethylamino)propyl]-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine

4-N-[3-(dimethylamino)propyl]-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 112913561) has the molecular formula C21H33N7 and a molecular weight of 383.54 g/mol. Its IUPAC name is 4-N-[3-(dimethylamino)propyl]-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[3-(dimethylamino)propyl]-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
PubChem CID112913561
Molecular FormulaC21H33N7
Molecular Weight383.54 g/mol
Exact Mass383.28
IUPAC Name4-N-[3-(dimethylamino)propyl]-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCc1cc(NCCCN(C)C)nc(Nc2ccc(N3CCN(C)CC3)cc2)n1
InChIInChI=1S/C21H33N7/c1-17-16-20(22-10-5-11-26(2)3)25-21(23-17)24-18-6-8-19(9-7-18)28-14-12-27(4)13-15-28/h6-9,16H,5,10-15H2,1-4H3,(H2,22,23,24,25)
InChIKeyKNVZCDWLDDRLIF-UHFFFAOYSA-N
XLogP2.64
TPSA59.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-N-tert-butyl-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112924707
4-N-[2-(dimethylamino)ethyl]-6-methyl-2-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 112912839
4-N-[3-(dimethylamino)propyl]-6-methyl-2-N-(2-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 112913560
2-N-(3-bromophenyl)-4-N-[3-(dimethylamino)propyl]-6-methylpyrimidine-2,4-diamine
CID 112913567
6-methyl-4-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-N-propan-2-ylpyrimidine-2,4-diamine
CID 112907366
2-N-[3-(dimethylamino)propyl]-6-methyl-4-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine
CID 112913122
6-methyl-4-N-(2-phenylethyl)-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112920129
6-methyl-4-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112919680
2-N-(2,6-diethylphenyl)-4-N-[3-(dimethylamino)propyl]-6-methylpyrimidine-2,4-diamine
CID 112913514
2-N-[3-(dimethylamino)propyl]-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112887862
4-N,6-dimethyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-phenylpyrimidine-2,4-diamine
CID 112927535
4-N-[3-(dimethylamino)propyl]-2-N-ethyl-6-methylpyrimidine-2,4-diamine
CID 80777282

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-(dimethylamino)propyl]-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[3-(dimethylamino)propyl]-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (CID 112913561) is 4-N-[3-(dimethylamino)propyl]-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[3-(dimethylamino)propyl]-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[3-(dimethylamino)propyl]-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is Cc1cc(NCCCN(C)C)nc(Nc2ccc(N3CCN(C)CC3)cc2)n1.
What is the InChIKey of 4-N-[3-(dimethylamino)propyl]-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is KNVZCDWLDDRLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7/c1-17-16-20(22-10-5-11-26(2)3)25-21(23-17)24-18-6-8-19(9-7-18)28-14-12-27(4)13-15-28/h6-9,16H,5,10-15H2,1-4H3,(H2,22,23,24,25).
What are the key properties of 4-N-[3-(dimethylamino)propyl]-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
4-N-[3-(dimethylamino)propyl]-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 383.54 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-(dimethylamino)propyl]-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 112913561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).