N-[2-[[6-[4-(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide

C24H30N6O3S — CID 68536962

IUPACN-[2-[[6-[4-(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1cc(N2CCN(C(=O)C3=C(C)OCCS3)CC2)nc(-c2ccccc2)n1
InChIInChI=1S/C24H30N6O3S/c1-17-22(34-15-14-33-17)24(32)30-12-10-29(11-13-30)21-16-20(26-9-8-25-18(2)31)27-23(28-21)19-6-4-3-5-7-19/h3-7,16H,8-15H2,1-2H3,(H,25,31)(H,26,27,28)
InChIKeyUAHNBYLBFBKZIP-UHFFFAOYSA-N
MW482.61 g/mol
LogP2.34
Rot. Bonds7

About N-[2-[[6-[4-(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide

N-[2-[[6-[4-(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 68536962) has the molecular formula C24H30N6O3S and a molecular weight of 482.61 g/mol. Its IUPAC name is N-[2-[[6-[4-(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[6-[4-(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide
PubChem CID68536962
Molecular FormulaC24H30N6O3S
Molecular Weight482.61 g/mol
Exact Mass482.21
IUPAC NameN-[2-[[6-[4-(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1cc(N2CCN(C(=O)C3=C(C)OCCS3)CC2)nc(-c2ccccc2)n1
InChIInChI=1S/C24H30N6O3S/c1-17-22(34-15-14-33-17)24(32)30-12-10-29(11-13-30)21-16-20(26-9-8-25-18(2)31)27-23(28-21)19-6-4-3-5-7-19/h3-7,16H,8-15H2,1-2H3,(H,25,31)(H,26,27,28)
InChIKeyUAHNBYLBFBKZIP-UHFFFAOYSA-N
XLogP2.34
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[6-[4-(2-hydroxy-3-methylbenzoyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide
CID 22378739
N-[2-[[6-[4-(5-chloro-2-hydroxybenzoyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide
CID 22379039
N-[2-[[6-[4-(5-nitrothiophene-3-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide
CID 22353338
N-[2-[[6-[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide
CID 22378880
N-[2-[[2-(4-chlorophenyl)-6-[4-(2,3,5,6-tetrafluoro-4-methylbenzoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide
CID 22379005
N-[2-[[2-phenyl-6-[4-(4-phenylbut-3-enoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide
CID 68535268
N-[2-[[6-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 22353385
N-[2-[[6-[4-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide
CID 22379183
N-[2-[[2-(4-chlorophenyl)-6-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide
CID 22378805
N-[2-[[2-(4-chlorophenyl)-6-[4-(3-pyridin-2-ylprop-2-enoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide
CID 68534372
N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-2-oxoacetamide
CID 68534819
N-[2-[4-[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-4-chlorobenzamide
CID 22353535

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-[4-(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[6-[4-(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide (CID 68536962) is N-[2-[[6-[4-(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[6-[4-(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[6-[4-(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide is CC(=O)NCCNc1cc(N2CCN(C(=O)C3=C(C)OCCS3)CC2)nc(-c2ccccc2)n1.
What is the InChIKey of N-[2-[[6-[4-(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide?
The InChIKey is UAHNBYLBFBKZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O3S/c1-17-22(34-15-14-33-17)24(32)30-12-10-29(11-13-30)21-16-20(26-9-8-25-18(2)31)27-23(28-21)19-6-4-3-5-7-19/h3-7,16H,8-15H2,1-2H3,(H,25,31)(H,26,27,28).
What are the key properties of N-[2-[[6-[4-(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide?
N-[2-[[6-[4-(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 482.61 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-[4-(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 68536962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).