N-[(2-methoxyphenyl)methyl]-1-[4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]piperidine-4-carboxamide

C23H32N6O2 — CID 53165869

IUPACN-[(2-methoxyphenyl)methyl]-1-[4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]piperidine-4-carboxamide
SMILESCOc1ccccc1CNC(=O)C1CCN(c2cncnc2N2CCN(C)CC2)CC1
InChIInChI=1S/C23H32N6O2/c1-27-11-13-29(14-12-27)22-20(16-24-17-26-22)28-9-7-18(8-10-28)23(30)25-15-19-5-3-4-6-21(19)31-2/h3-6,16-18H,7-15H2,1-2H3,(H,25,30)
InChIKeyDBUAGHCZCBCOPA-UHFFFAOYSA-N
MW424.55 g/mol
LogP1.77
Rot. Bonds6

About N-[(2-methoxyphenyl)methyl]-1-[4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]piperidine-4-carboxamide

N-[(2-methoxyphenyl)methyl]-1-[4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]piperidine-4-carboxamide (PubChem CID 53165869) has the molecular formula C23H32N6O2 and a molecular weight of 424.55 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-1-[4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-1-[4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]piperidine-4-carboxamide
PubChem CID53165869
Molecular FormulaC23H32N6O2
Molecular Weight424.55 g/mol
Exact Mass424.26
IUPAC NameN-[(2-methoxyphenyl)methyl]-1-[4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]piperidine-4-carboxamide
SMILESCOc1ccccc1CNC(=O)C1CCN(c2cncnc2N2CCN(C)CC2)CC1
InChIInChI=1S/C23H32N6O2/c1-27-11-13-29(14-12-27)22-20(16-24-17-26-22)28-9-7-18(8-10-28)23(30)25-15-19-5-3-4-6-21(19)31-2/h3-6,16-18H,7-15H2,1-2H3,(H,25,30)
InChIKeyDBUAGHCZCBCOPA-UHFFFAOYSA-N
XLogP1.77
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-1-[4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]piperidine-4-carboxamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-1-[4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]piperidine-4-carboxamide (CID 53165869) is N-[(2-methoxyphenyl)methyl]-1-[4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-1-[4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-1-[4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]piperidine-4-carboxamide is COc1ccccc1CNC(=O)C1CCN(c2cncnc2N2CCN(C)CC2)CC1.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-1-[4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]piperidine-4-carboxamide?
The InChIKey is DBUAGHCZCBCOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O2/c1-27-11-13-29(14-12-27)22-20(16-24-17-26-22)28-9-7-18(8-10-28)23(30)25-15-19-5-3-4-6-21(19)31-2/h3-6,16-18H,7-15H2,1-2H3,(H,25,30).
What are the key properties of N-[(2-methoxyphenyl)methyl]-1-[4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]piperidine-4-carboxamide?
N-[(2-methoxyphenyl)methyl]-1-[4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]piperidine-4-carboxamide has a molecular weight of 424.55 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-1-[4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]piperidine-4-carboxamide is sourced from PubChem (CID 53165869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).