N-(3-chloro-4-fluorophenyl)-4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazine-1-carboxamide

C20H24ClFN6O2 — CID 47001920

IUPACN-(3-chloro-4-fluorophenyl)-4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazine-1-carboxamide
SMILESCc1cc(N2CCOCC2)nc(N2CCN(C(=O)Nc3ccc(F)c(Cl)c3)CC2)n1
InChIInChI=1S/C20H24ClFN6O2/c1-14-12-18(26-8-10-30-11-9-26)25-19(23-14)27-4-6-28(7-5-27)20(29)24-15-2-3-17(22)16(21)13-15/h2-3,12-13H,4-11H2,1H3,(H,24,29)
InChIKeyMECAFODLYZPXNU-UHFFFAOYSA-N
MW434.90 g/mol
LogP2.77
Rot. Bonds3

About N-(3-chloro-4-fluorophenyl)-4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazine-1-carboxamide

N-(3-chloro-4-fluorophenyl)-4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazine-1-carboxamide (PubChem CID 47001920) has the molecular formula C20H24ClFN6O2 and a molecular weight of 434.90 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazine-1-carboxamide
PubChem CID47001920
Molecular FormulaC20H24ClFN6O2
Molecular Weight434.90 g/mol
Exact Mass434.16
IUPAC NameN-(3-chloro-4-fluorophenyl)-4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazine-1-carboxamide
SMILESCc1cc(N2CCOCC2)nc(N2CCN(C(=O)Nc3ccc(F)c(Cl)c3)CC2)n1
InChIInChI=1S/C20H24ClFN6O2/c1-14-12-18(26-8-10-30-11-9-26)25-19(23-14)27-4-6-28(7-5-27)20(29)24-15-2-3-17(22)16(21)13-15/h2-3,12-13H,4-11H2,1H3,(H,24,29)
InChIKeyMECAFODLYZPXNU-UHFFFAOYSA-N
XLogP2.77
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.90
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazine-1-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazine-1-carboxamide (CID 47001920) is N-(3-chloro-4-fluorophenyl)-4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazine-1-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazine-1-carboxamide is Cc1cc(N2CCOCC2)nc(N2CCN(C(=O)Nc3ccc(F)c(Cl)c3)CC2)n1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazine-1-carboxamide?
The InChIKey is MECAFODLYZPXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN6O2/c1-14-12-18(26-8-10-30-11-9-26)25-19(23-14)27-4-6-28(7-5-27)20(29)24-15-2-3-17(22)16(21)13-15/h2-3,12-13H,4-11H2,1H3,(H,24,29).
What are the key properties of N-(3-chloro-4-fluorophenyl)-4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazine-1-carboxamide?
N-(3-chloro-4-fluorophenyl)-4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazine-1-carboxamide has a molecular weight of 434.90 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazine-1-carboxamide is sourced from PubChem (CID 47001920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).