N-[(1R)-1-(1-adamantyl)ethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide

C22H33N3OS — CID 7669232

IUPACN-[(1R)-1-(1-adamantyl)ethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
SMILESCSc1nc(C)c(CCC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)c(C)n1
InChIInChI=1S/C22H33N3OS/c1-13-19(14(2)24-21(23-13)27-4)5-6-20(26)25-15(3)22-10-16-7-17(11-22)9-18(8-16)12-22/h15-18H,5-12H2,1-4H3,(H,25,26)/t15-,16?,17?,18?,22?/m1/s1
InChIKeyLGVDBKXYVMPUOS-NOCBQHASSA-N
MW387.59 g/mol
LogP4.47
Rot. Bonds6

About N-[(1R)-1-(1-adamantyl)ethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide

N-[(1R)-1-(1-adamantyl)ethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide (PubChem CID 7669232) has the molecular formula C22H33N3OS and a molecular weight of 387.59 g/mol. Its IUPAC name is N-[(1R)-1-(1-adamantyl)ethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide.

Molecular Properties

Compound NameN-[(1R)-1-(1-adamantyl)ethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
PubChem CID7669232
Molecular FormulaC22H33N3OS
Molecular Weight387.59 g/mol
Exact Mass387.23
IUPAC NameN-[(1R)-1-(1-adamantyl)ethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
SMILESCSc1nc(C)c(CCC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)c(C)n1
InChIInChI=1S/C22H33N3OS/c1-13-19(14(2)24-21(23-13)27-4)5-6-20(26)25-15(3)22-10-16-7-17(11-22)9-18(8-16)12-22/h15-18H,5-12H2,1-4H3,(H,25,26)/t15-,16?,17?,18?,22?/m1/s1
InChIKeyLGVDBKXYVMPUOS-NOCBQHASSA-N
XLogP4.47
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.59
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-cyanoethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
CID 95253870
N-[1-(1-adamantyl)ethyl]-4-methylpentanamide
CID 112789585
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(1-thiophen-2-ylethyl)propanamide
CID 18198236
N-[1-(1-adamantyl)ethyl]-3-bromopropanamide
CID 113385110
2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-N,4-dimethylpentanamide
CID 55842907
N-[1-(1-adamantyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 18166258
2-(1-adamantyl)-N-[(1R)-1-(1-adamantyl)ethyl]acetamide
CID 7322047
N-[1-(1-adamantyl)ethyl]-2-aminoacetamide;hydrochloride
CID 119263793
N-[1-(1-adamantyl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 4991617
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(2,6-dioxopiperidin-3-yl)propanamide
CID 127622650
N-[(1R)-1-(4-chlorophenyl)-2-methylpropyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
CID 25486074
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
CID 9396797

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1-adamantyl)ethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide?
The IUPAC name of N-[(1R)-1-(1-adamantyl)ethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide (CID 7669232) is N-[(1R)-1-(1-adamantyl)ethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide.
What is the SMILES notation for N-[(1R)-1-(1-adamantyl)ethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide?
The canonical SMILES for N-[(1R)-1-(1-adamantyl)ethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide is CSc1nc(C)c(CCC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)c(C)n1.
What is the InChIKey of N-[(1R)-1-(1-adamantyl)ethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide?
The InChIKey is LGVDBKXYVMPUOS-NOCBQHASSA-N. The full InChI is InChI=1S/C22H33N3OS/c1-13-19(14(2)24-21(23-13)27-4)5-6-20(26)25-15(3)22-10-16-7-17(11-22)9-18(8-16)12-22/h15-18H,5-12H2,1-4H3,(H,25,26)/t15-,16?,17?,18?,22?/m1/s1.
What are the key properties of N-[(1R)-1-(1-adamantyl)ethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide?
N-[(1R)-1-(1-adamantyl)ethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide has a molecular weight of 387.59 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1-adamantyl)ethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide is sourced from PubChem (CID 7669232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).