N-ethyl-4-[6-(methoxymethyl)-5-[(4-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazine-1-carboxamide

C27H33N5O2 — CID 44522171

IUPACN-ethyl-4-[6-(methoxymethyl)-5-[(4-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(c2nc(-c3ccccc3)nc(COC)c2Cc2ccc(C)cc2)CC1
InChIInChI=1S/C27H33N5O2/c1-4-28-27(33)32-16-14-31(15-17-32)26-23(18-21-12-10-20(2)11-13-21)24(19-34-3)29-25(30-26)22-8-6-5-7-9-22/h5-13H,4,14-19H2,1-3H3,(H,28,33)
InChIKeyKMYHQAFYYKINDR-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.04
Rot. Bonds7

About N-ethyl-4-[6-(methoxymethyl)-5-[(4-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazine-1-carboxamide

N-ethyl-4-[6-(methoxymethyl)-5-[(4-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 44522171) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is N-ethyl-4-[6-(methoxymethyl)-5-[(4-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-ethyl-4-[6-(methoxymethyl)-5-[(4-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID44522171
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC NameN-ethyl-4-[6-(methoxymethyl)-5-[(4-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(c2nc(-c3ccccc3)nc(COC)c2Cc2ccc(C)cc2)CC1
InChIInChI=1S/C27H33N5O2/c1-4-28-27(33)32-16-14-31(15-17-32)26-23(18-21-12-10-20(2)11-13-21)24(19-34-3)29-25(30-26)22-8-6-5-7-9-22/h5-13H,4,14-19H2,1-3H3,(H,28,33)
InChIKeyKMYHQAFYYKINDR-UHFFFAOYSA-N
XLogP4.04
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[6-(methoxymethyl)-5-[(4-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-ethyl-4-[6-(methoxymethyl)-5-[(4-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazine-1-carboxamide (CID 44522171) is N-ethyl-4-[6-(methoxymethyl)-5-[(4-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-ethyl-4-[6-(methoxymethyl)-5-[(4-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-ethyl-4-[6-(methoxymethyl)-5-[(4-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazine-1-carboxamide is CCNC(=O)N1CCN(c2nc(-c3ccccc3)nc(COC)c2Cc2ccc(C)cc2)CC1.
What is the InChIKey of N-ethyl-4-[6-(methoxymethyl)-5-[(4-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is KMYHQAFYYKINDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2/c1-4-28-27(33)32-16-14-31(15-17-32)26-23(18-21-12-10-20(2)11-13-21)24(19-34-3)29-25(30-26)22-8-6-5-7-9-22/h5-13H,4,14-19H2,1-3H3,(H,28,33).
What are the key properties of N-ethyl-4-[6-(methoxymethyl)-5-[(4-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazine-1-carboxamide?
N-ethyl-4-[6-(methoxymethyl)-5-[(4-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 459.59 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[6-(methoxymethyl)-5-[(4-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 44522171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).