N-[1-(1-adamantyl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide

C18H27N5OS — CID 4991617

IUPACN-[1-(1-adamantyl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
SMILESCC(NC(=O)CSc1nc(N)cc(N)n1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H27N5OS/c1-10(18-6-11-2-12(7-18)4-13(3-11)8-18)21-16(24)9-25-17-22-14(19)5-15(20)23-17/h5,10-13H,2-4,6-9H2,1H3,(H,21,24)(H4,19,20,22,23)
InChIKeyKSIYQTPXTUXXOS-UHFFFAOYSA-N
MW361.52 g/mol
LogP2.45
Rot. Bonds5

About N-[1-(1-adamantyl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide

N-[1-(1-adamantyl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide (PubChem CID 4991617) has the molecular formula C18H27N5OS and a molecular weight of 361.52 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
PubChem CID4991617
Molecular FormulaC18H27N5OS
Molecular Weight361.52 g/mol
Exact Mass361.19
IUPAC NameN-[1-(1-adamantyl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
SMILESCC(NC(=O)CSc1nc(N)cc(N)n1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H27N5OS/c1-10(18-6-11-2-12(7-18)4-13(3-11)8-18)21-16(24)9-25-17-22-14(19)5-15(20)23-17/h5,10-13H,2-4,6-9H2,1H3,(H,21,24)(H4,19,20,22,23)
InChIKeyKSIYQTPXTUXXOS-UHFFFAOYSA-N
XLogP2.45
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.52
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-1-(1-adamantyl)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 7269508
N-[(1R)-1-(1-adamantyl)ethyl]-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide
CID 7464685
N-[1-(1-adamantyl)ethyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 18158505
N-[(1S)-1-(1-adamantyl)ethyl]-2-(3,4-difluorophenyl)sulfanylacetamide
CID 7737036
N-[(1R)-1-(1-adamantyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7509316
N-[1-(1-adamantyl)ethyl]-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4823528
N-[(1R)-1-(1-adamantyl)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 7906939
N-[1-(1-adamantyl)ethyl]-2-aminoacetamide;hydrochloride
CID 119263793
N-[(1S)-1-(1-adamantyl)ethyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7914334
N-[(1S)-1-(1-adamantyl)ethyl]-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 7484677
N-[(1S)-1-(1-adamantyl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 7558331
N-[(1R)-1-(1-adamantyl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 7558332

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide (CID 4991617) is N-[1-(1-adamantyl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide is CC(NC(=O)CSc1nc(N)cc(N)n1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide?
The InChIKey is KSIYQTPXTUXXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5OS/c1-10(18-6-11-2-12(7-18)4-13(3-11)8-18)21-16(24)9-25-17-22-14(19)5-15(20)23-17/h5,10-13H,2-4,6-9H2,1H3,(H,21,24)(H4,19,20,22,23).
What are the key properties of N-[1-(1-adamantyl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide?
N-[1-(1-adamantyl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide has a molecular weight of 361.52 g/mol, XLogP of 2.45, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 4991617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).