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

C23H32N6 — CID 112885641

IUPAC2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCN1CCN(c2ccc(Nc3ccnc(NCCC4=CCCCC4)n3)cc2)CC1
InChIInChI=1S/C23H32N6/c1-28-15-17-29(18-16-28)21-9-7-20(8-10-21)26-22-12-14-25-23(27-22)24-13-11-19-5-3-2-4-6-19/h5,7-10,12,14H,2-4,6,11,13,15-18H2,1H3,(H2,24,25,26,27)
InChIKeyKCQRBHVCWMZTJN-UHFFFAOYSA-N
MW392.55 g/mol
LogP4.27
Rot. Bonds7

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

2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 112885641) has the molecular formula C23H32N6 and a molecular weight of 392.55 g/mol. Its IUPAC name is 2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
PubChem CID112885641
Molecular FormulaC23H32N6
Molecular Weight392.55 g/mol
Exact Mass392.27
IUPAC Name2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCN1CCN(c2ccc(Nc3ccnc(NCCC4=CCCCC4)n3)cc2)CC1
InChIInChI=1S/C23H32N6/c1-28-15-17-29(18-16-28)21-9-7-20(8-10-21)26-22-12-14-25-23(27-22)24-13-11-19-5-3-2-4-6-19/h5,7-10,12,14H,2-4,6,11,13,15-18H2,1H3,(H2,24,25,26,27)
InChIKeyKCQRBHVCWMZTJN-UHFFFAOYSA-N
XLogP4.27
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine with MolForge

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Related Compounds

2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(4-ethylphenyl)pyrimidine-2,4-diamine
CID 112885606
4-N-(3-bromo-4-methylphenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine
CID 112885613
3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112943252
4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-(4-ethylphenyl)pyrimidine-2,4-diamine
CID 112885458
4-N-(4-methylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112901954
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine
CID 112885608
2-N-butyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112883113
N-[2-(cyclohexen-1-yl)ethyl]-4-(4-ethylpiperazin-1-yl)pyrimidin-2-amine
CID 112885536
2-N-butyl-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112883114
4-N-(2-bromophenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine
CID 112885642
1-[4-[[4-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-2-yl]amino]phenyl]ethanone
CID 112885491
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112885543

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (CID 112885641) is 2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is CN1CCN(c2ccc(Nc3ccnc(NCCC4=CCCCC4)n3)cc2)CC1.
What is the InChIKey of 2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is KCQRBHVCWMZTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6/c1-28-15-17-29(18-16-28)21-9-7-20(8-10-21)26-22-12-14-25-23(27-22)24-13-11-19-5-3-2-4-6-19/h5,7-10,12,14H,2-4,6,11,13,15-18H2,1H3,(H2,24,25,26,27).
What are the key properties of 2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 392.55 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 112885641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).