N-ethyl-4-[5-[(4-fluorophenyl)methyl]-2-methyl-6-propan-2-ylpyrimidin-4-yl]piperazine-1-carboxamide

C22H30FN5O — CID 91633243

IUPACN-ethyl-4-[5-[(4-fluorophenyl)methyl]-2-methyl-6-propan-2-ylpyrimidin-4-yl]piperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(c2nc(C)nc(C(C)C)c2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C22H30FN5O/c1-5-24-22(29)28-12-10-27(11-13-28)21-19(14-17-6-8-18(23)9-7-17)20(15(2)3)25-16(4)26-21/h6-9,15H,5,10-14H2,1-4H3,(H,24,29)
InChIKeyTVLVQGOWPGXTQI-UHFFFAOYSA-N
MW399.51 g/mol
LogP3.49
Rot. Bonds5

About N-ethyl-4-[5-[(4-fluorophenyl)methyl]-2-methyl-6-propan-2-ylpyrimidin-4-yl]piperazine-1-carboxamide

N-ethyl-4-[5-[(4-fluorophenyl)methyl]-2-methyl-6-propan-2-ylpyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 91633243) has the molecular formula C22H30FN5O and a molecular weight of 399.51 g/mol. Its IUPAC name is N-ethyl-4-[5-[(4-fluorophenyl)methyl]-2-methyl-6-propan-2-ylpyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-ethyl-4-[5-[(4-fluorophenyl)methyl]-2-methyl-6-propan-2-ylpyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID91633243
Molecular FormulaC22H30FN5O
Molecular Weight399.51 g/mol
Exact Mass399.24
IUPAC NameN-ethyl-4-[5-[(4-fluorophenyl)methyl]-2-methyl-6-propan-2-ylpyrimidin-4-yl]piperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(c2nc(C)nc(C(C)C)c2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C22H30FN5O/c1-5-24-22(29)28-12-10-27(11-13-28)21-19(14-17-6-8-18(23)9-7-17)20(15(2)3)25-16(4)26-21/h6-9,15H,5,10-14H2,1-4H3,(H,24,29)
InChIKeyTVLVQGOWPGXTQI-UHFFFAOYSA-N
XLogP3.49
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[5-[(4-fluorophenyl)methyl]-2-methyl-6-propan-2-ylpyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-ethyl-4-[5-[(4-fluorophenyl)methyl]-2-methyl-6-propan-2-ylpyrimidin-4-yl]piperazine-1-carboxamide (CID 91633243) is N-ethyl-4-[5-[(4-fluorophenyl)methyl]-2-methyl-6-propan-2-ylpyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-ethyl-4-[5-[(4-fluorophenyl)methyl]-2-methyl-6-propan-2-ylpyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-ethyl-4-[5-[(4-fluorophenyl)methyl]-2-methyl-6-propan-2-ylpyrimidin-4-yl]piperazine-1-carboxamide is CCNC(=O)N1CCN(c2nc(C)nc(C(C)C)c2Cc2ccc(F)cc2)CC1.
What is the InChIKey of N-ethyl-4-[5-[(4-fluorophenyl)methyl]-2-methyl-6-propan-2-ylpyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is TVLVQGOWPGXTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5O/c1-5-24-22(29)28-12-10-27(11-13-28)21-19(14-17-6-8-18(23)9-7-17)20(15(2)3)25-16(4)26-21/h6-9,15H,5,10-14H2,1-4H3,(H,24,29).
What are the key properties of N-ethyl-4-[5-[(4-fluorophenyl)methyl]-2-methyl-6-propan-2-ylpyrimidin-4-yl]piperazine-1-carboxamide?
N-ethyl-4-[5-[(4-fluorophenyl)methyl]-2-methyl-6-propan-2-ylpyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 399.51 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[5-[(4-fluorophenyl)methyl]-2-methyl-6-propan-2-ylpyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 91633243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).