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

C21H32N6 — CID 112876201

IUPAC2-methyl-6-N-(3-methylbutyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine
SMILESCc1nc(NCCC(C)C)cc(Nc2ccc(N3CCN(C)CC3)cc2)n1
InChIInChI=1S/C21H32N6/c1-16(2)9-10-22-20-15-21(24-17(3)23-20)25-18-5-7-19(8-6-18)27-13-11-26(4)12-14-27/h5-8,15-16H,9-14H2,1-4H3,(H2,22,23,24,25)
InChIKeyWJJSMRLFICUNBV-UHFFFAOYSA-N
MW368.53 g/mol
LogP3.74
Rot. Bonds7

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

2-methyl-6-N-(3-methylbutyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine (PubChem CID 112876201) has the molecular formula C21H32N6 and a molecular weight of 368.53 g/mol. Its IUPAC name is 2-methyl-6-N-(3-methylbutyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-methyl-6-N-(3-methylbutyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine
PubChem CID112876201
Molecular FormulaC21H32N6
Molecular Weight368.53 g/mol
Exact Mass368.27
IUPAC Name2-methyl-6-N-(3-methylbutyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine
SMILESCc1nc(NCCC(C)C)cc(Nc2ccc(N3CCN(C)CC3)cc2)n1
InChIInChI=1S/C21H32N6/c1-16(2)9-10-22-20-15-21(24-17(3)23-20)25-18-5-7-19(8-6-18)27-13-11-26(4)12-14-27/h5-8,15-16H,9-14H2,1-4H3,(H2,22,23,24,25)
InChIKeyWJJSMRLFICUNBV-UHFFFAOYSA-N
XLogP3.74
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 53.74
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

4-N-(3-chloro-4-methylphenyl)-2-methyl-6-N-(3-methylbutyl)pyrimidine-4,6-diamine
CID 112876166
4-[[2-methyl-6-(3-methylbutylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112876232
6-N-butyl-2-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
CID 112867983
2-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 112868556
2-methyl-6-(4-methylpiperazin-1-yl)-N-(4-piperidin-1-ylphenyl)pyrimidin-4-amine
CID 112870787
6-(4-ethylpiperazin-1-yl)-2-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-amine
CID 112870952
6-N-(3-methoxypropyl)-2-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
CID 112869774
4-N-(3-chloro-4-fluorophenyl)-2-methyl-6-N-(3-methylbutyl)pyrimidine-4,6-diamine
CID 112876167
6-methyl-4-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-N-propan-2-ylpyrimidine-2,4-diamine
CID 112907366
2-methyl-6-(4-methylpiperazin-1-yl)-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidin-4-amine
CID 112870788
4-N-cyclopropyl-2-methyl-6-N-(3-methylbutyl)pyrimidine-4,6-diamine
CID 112867516
2-methyl-6-(4-methylpiperazin-1-yl)-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
CID 99968449

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-N-(3-methylbutyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-methyl-6-N-(3-methylbutyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine (CID 112876201) is 2-methyl-6-N-(3-methylbutyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-methyl-6-N-(3-methylbutyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-methyl-6-N-(3-methylbutyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine is Cc1nc(NCCC(C)C)cc(Nc2ccc(N3CCN(C)CC3)cc2)n1.
What is the InChIKey of 2-methyl-6-N-(3-methylbutyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine?
The InChIKey is WJJSMRLFICUNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6/c1-16(2)9-10-22-20-15-21(24-17(3)23-20)25-18-5-7-19(8-6-18)27-13-11-26(4)12-14-27/h5-8,15-16H,9-14H2,1-4H3,(H2,22,23,24,25).
What are the key properties of 2-methyl-6-N-(3-methylbutyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine?
2-methyl-6-N-(3-methylbutyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine has a molecular weight of 368.53 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-N-(3-methylbutyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 112876201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).