N-(1-adamantylmethyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide

C20H29N3O2S — CID 135403533

IUPACN-(1-adamantylmethyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCCc1cc(=O)[nH]c(SCC(=O)NCC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C20H29N3O2S/c1-2-3-16-7-17(24)23-19(22-16)26-11-18(25)21-12-20-8-13-4-14(9-20)6-15(5-13)10-20/h7,13-15H,2-6,8-12H2,1H3,(H,21,25)(H,22,23,24)
InChIKeyUASHOOVUVOQKBP-UHFFFAOYSA-N
MW375.54 g/mol
LogP3.15
Rot. Bonds7

About N-(1-adamantylmethyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide

N-(1-adamantylmethyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 135403533) has the molecular formula C20H29N3O2S and a molecular weight of 375.54 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID135403533
Molecular FormulaC20H29N3O2S
Molecular Weight375.54 g/mol
Exact Mass375.20
IUPAC NameN-(1-adamantylmethyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCCc1cc(=O)[nH]c(SCC(=O)NCC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C20H29N3O2S/c1-2-3-16-7-17(24)23-19(22-16)26-11-18(25)21-12-20-8-13-4-14(9-20)6-15(5-13)10-20/h7,13-15H,2-6,8-12H2,1H3,(H,21,25)(H,22,23,24)
InChIKeyUASHOOVUVOQKBP-UHFFFAOYSA-N
XLogP3.15
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(1-adamantylmethyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 135403533) is N-(1-adamantylmethyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1-adamantylmethyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1-adamantylmethyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide is CCCc1cc(=O)[nH]c(SCC(=O)NCC23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of N-(1-adamantylmethyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is UASHOOVUVOQKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2S/c1-2-3-16-7-17(24)23-19(22-16)26-11-18(25)21-12-20-8-13-4-14(9-20)6-15(5-13)10-20/h7,13-15H,2-6,8-12H2,1H3,(H,21,25)(H,22,23,24).
What are the key properties of N-(1-adamantylmethyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-(1-adamantylmethyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 375.54 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135403533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).