N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide

C20H29N5O3S — CID 122293627

IUPACN-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide
SMILESCc1nc(NCCNC(=O)Cc2ccc(S(=O)(=O)C(C)C)cc2)cc(N(C)C)n1
InChIInChI=1S/C20H29N5O3S/c1-14(2)29(27,28)17-8-6-16(7-9-17)12-20(26)22-11-10-21-18-13-19(25(4)5)24-15(3)23-18/h6-9,13-14H,10-12H2,1-5H3,(H,22,26)(H,21,23,24)
InChIKeyAPCDJKBOIRVRPL-UHFFFAOYSA-N
MW419.55 g/mol
LogP1.80
Rot. Bonds9

About N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide

N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide (PubChem CID 122293627) has the molecular formula C20H29N5O3S and a molecular weight of 419.55 g/mol. Its IUPAC name is N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide
PubChem CID122293627
Molecular FormulaC20H29N5O3S
Molecular Weight419.55 g/mol
Exact Mass419.20
IUPAC NameN-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide
SMILESCc1nc(NCCNC(=O)Cc2ccc(S(=O)(=O)C(C)C)cc2)cc(N(C)C)n1
InChIInChI=1S/C20H29N5O3S/c1-14(2)29(27,28)17-8-6-16(7-9-17)12-20(26)22-11-10-21-18-13-19(25(4)5)24-15(3)23-18/h6-9,13-14H,10-12H2,1-5H3,(H,22,26)(H,21,23,24)
InChIKeyAPCDJKBOIRVRPL-UHFFFAOYSA-N
XLogP1.80
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide
CID 122315126
N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-2-ethylbutanamide
CID 121074604
N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(3-methylphenyl)propanamide
CID 122293663
N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-2-pyrazol-1-ylacetamide
CID 122293691
2-cyclopropyl-N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]acetamide
CID 122293653
N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide
CID 56699285
N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-2,4-dimethylbenzamide
CID 50947118
N-(3-methylbutyl)-2-(4-propan-2-ylsulfonylphenyl)acetamide
CID 110771442
N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-fluorobenzamide
CID 50947862
N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 56698937
1-(4-chlorophenyl)-3-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]urea
CID 121074963
N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]quinoline-2-carboxamide
CID 122293584

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide?
The IUPAC name of N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide (CID 122293627) is N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide?
The canonical SMILES for N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide is Cc1nc(NCCNC(=O)Cc2ccc(S(=O)(=O)C(C)C)cc2)cc(N(C)C)n1.
What is the InChIKey of N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide?
The InChIKey is APCDJKBOIRVRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3S/c1-14(2)29(27,28)17-8-6-16(7-9-17)12-20(26)22-11-10-21-18-13-19(25(4)5)24-15(3)23-18/h6-9,13-14H,10-12H2,1-5H3,(H,22,26)(H,21,23,24).
What are the key properties of N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide?
N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide has a molecular weight of 419.55 g/mol, XLogP of 1.80, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 122293627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).