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N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-(2-methoxyphenyl)piperazin-1-yl]-5-methylpyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine

C31H39N7O2 — CID 146171720

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-(2-methoxyphenyl)piperazin-1-yl]-5-methylpyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine
SMILESCNCCNCc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(N3CCN(c4ccccc4OC)CC3)n2)c1
InChIInChI=1S/C31H39N7O2/c1-21-29(28-22(2)36-40-23(28)3)34-30(25-10-8-9-24(19-25)20-33-14-13-32-4)35-31(21)38-17-15-37(16-18-38)26-11-6-7-12-27(26)39-5/h6-12,19,32-33H,13-18,20H2,1-5H3
InChIKeyOKTYIASJGJVOOF-UHFFFAOYSA-N
MW541.70 g/mol
LogP4.37
Rot. Bonds10

About N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-(2-methoxyphenyl)piperazin-1-yl]-5-methylpyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine

N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-(2-methoxyphenyl)piperazin-1-yl]-5-methylpyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine (PubChem CID 146171720) has the molecular formula C31H39N7O2 and a molecular weight of 541.70 g/mol. Its IUPAC name is N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-(2-methoxyphenyl)piperazin-1-yl]-5-methylpyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-(2-methoxyphenyl)piperazin-1-yl]-5-methylpyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine
PubChem CID146171720
Molecular FormulaC31H39N7O2
Molecular Weight541.70 g/mol
Exact Mass541.32
IUPAC NameN'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-(2-methoxyphenyl)piperazin-1-yl]-5-methylpyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine
SMILESCNCCNCc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(N3CCN(c4ccccc4OC)CC3)n2)c1
InChIInChI=1S/C31H39N7O2/c1-21-29(28-22(2)36-40-23(28)3)34-30(25-10-8-9-24(19-25)20-33-14-13-32-4)35-31(21)38-17-15-37(16-18-38)26-11-6-7-12-27(26)39-5/h6-12,19,32-33H,13-18,20H2,1-5H3
InChIKeyOKTYIASJGJVOOF-UHFFFAOYSA-N
XLogP4.37
TPSA91.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.70
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-(2-methoxyphenyl)piperazin-1-yl]-5-methylpyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-(2-methoxyphenyl)piperazin-1-yl]-5-methylpyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine?
The IUPAC name of N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-(2-methoxyphenyl)piperazin-1-yl]-5-methylpyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine (CID 146171720) is N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-(2-methoxyphenyl)piperazin-1-yl]-5-methylpyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine.
What is the SMILES notation for N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-(2-methoxyphenyl)piperazin-1-yl]-5-methylpyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine?
The canonical SMILES for N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-(2-methoxyphenyl)piperazin-1-yl]-5-methylpyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine is CNCCNCc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(N3CCN(c4ccccc4OC)CC3)n2)c1.
What is the InChIKey of N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-(2-methoxyphenyl)piperazin-1-yl]-5-methylpyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine?
The InChIKey is OKTYIASJGJVOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O2/c1-21-29(28-22(2)36-40-23(28)3)34-30(25-10-8-9-24(19-25)20-33-14-13-32-4)35-31(21)38-17-15-37(16-18-38)26-11-6-7-12-27(26)39-5/h6-12,19,32-33H,13-18,20H2,1-5H3.
What are the key properties of N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-(2-methoxyphenyl)piperazin-1-yl]-5-methylpyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine?
N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-(2-methoxyphenyl)piperazin-1-yl]-5-methylpyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine has a molecular weight of 541.70 g/mol, XLogP of 4.37, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-(2-methoxyphenyl)piperazin-1-yl]-5-methylpyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine is sourced from PubChem (CID 146171720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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