N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide

C21H28N4O3S — CID 122317839

IUPACN-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide
SMILESCc1cc(N2CCCC2)nc(CNC(=O)Cc2ccc(S(=O)(=O)C(C)C)cc2)n1
InChIInChI=1S/C21H28N4O3S/c1-15(2)29(27,28)18-8-6-17(7-9-18)13-21(26)22-14-19-23-16(3)12-20(24-19)25-10-4-5-11-25/h6-9,12,15H,4-5,10-11,13-14H2,1-3H3,(H,22,26)
InChIKeySZBHGKBVBAYAMF-UHFFFAOYSA-N
MW416.55 g/mol
LogP2.43
Rot. Bonds7

About N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide

N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide (PubChem CID 122317839) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide
PubChem CID122317839
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC NameN-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide
SMILESCc1cc(N2CCCC2)nc(CNC(=O)Cc2ccc(S(=O)(=O)C(C)C)cc2)n1
InChIInChI=1S/C21H28N4O3S/c1-15(2)29(27,28)18-8-6-17(7-9-18)13-21(26)22-14-19-23-16(3)12-20(24-19)25-10-4-5-11-25/h6-9,12,15H,4-5,10-11,13-14H2,1-3H3,(H,22,26)
InChIKeySZBHGKBVBAYAMF-UHFFFAOYSA-N
XLogP2.43
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]-5-nitrofuran-2-carboxamide
CID 122318177
2-(1,2-benzoxazol-3-yl)-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]acetamide
CID 122317899
4-bromo-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzamide
CID 122318023
N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]pyrimidine-2-carboxamide
CID 121137147
1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 122348395
N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 122317863
1-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 122333541
N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]thiophene-2-carboxamide
CID 71807389
N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]naphthalene-2-carboxamide
CID 122318067
benzyl N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methylamino]-2-oxoethyl]carbamate
CID 122317890
N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]-3,5-dinitrobenzamide
CID 122318432
N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]thiophene-2-carboxamide
CID 122318073

Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide?
The IUPAC name of N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide (CID 122317839) is N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide?
The canonical SMILES for N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide is Cc1cc(N2CCCC2)nc(CNC(=O)Cc2ccc(S(=O)(=O)C(C)C)cc2)n1.
What is the InChIKey of N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide?
The InChIKey is SZBHGKBVBAYAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-15(2)29(27,28)18-8-6-17(7-9-18)13-21(26)22-14-19-23-16(3)12-20(24-19)25-10-4-5-11-25/h6-9,12,15H,4-5,10-11,13-14H2,1-3H3,(H,22,26).
What are the key properties of N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide?
N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide has a molecular weight of 416.55 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 122317839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).