N-(3-cyclohexylsulfanylpropyl)-2-propan-2-ylpyrimidine-5-carboxamide

C17H27N3OS — CID 74239130

IUPACN-(3-cyclohexylsulfanylpropyl)-2-propan-2-ylpyrimidine-5-carboxamide
SMILESCC(C)c1ncc(C(=O)NCCCSC2CCCCC2)cn1
InChIInChI=1S/C17H27N3OS/c1-13(2)16-19-11-14(12-20-16)17(21)18-9-6-10-22-15-7-4-3-5-8-15/h11-13,15H,3-10H2,1-2H3,(H,18,21)
InChIKeyBKVAEYNCXKZPPO-UHFFFAOYSA-N
MW321.49 g/mol
LogP3.79
Rot. Bonds7

About N-(3-cyclohexylsulfanylpropyl)-2-propan-2-ylpyrimidine-5-carboxamide

N-(3-cyclohexylsulfanylpropyl)-2-propan-2-ylpyrimidine-5-carboxamide (PubChem CID 74239130) has the molecular formula C17H27N3OS and a molecular weight of 321.49 g/mol. Its IUPAC name is N-(3-cyclohexylsulfanylpropyl)-2-propan-2-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(3-cyclohexylsulfanylpropyl)-2-propan-2-ylpyrimidine-5-carboxamide
PubChem CID74239130
Molecular FormulaC17H27N3OS
Molecular Weight321.49 g/mol
Exact Mass321.19
IUPAC NameN-(3-cyclohexylsulfanylpropyl)-2-propan-2-ylpyrimidine-5-carboxamide
SMILESCC(C)c1ncc(C(=O)NCCCSC2CCCCC2)cn1
InChIInChI=1S/C17H27N3OS/c1-13(2)16-19-11-14(12-20-16)17(21)18-9-6-10-22-15-7-4-3-5-8-15/h11-13,15H,3-10H2,1-2H3,(H,18,21)
InChIKeyBKVAEYNCXKZPPO-UHFFFAOYSA-N
XLogP3.79
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(ethylamino)-N-(tetrahydro-3-thienyl)-5-pyrimidinecarboxamide
CID 72932963
2-ethyl-N-[2-(isobutylsulfonyl)ethyl]-5-pyrimidinecarboxamide
CID 72879630
N-ethyl-5-(4-thiomorpholinylcarbonyl)-2-pyrimidinamine
CID 72939360
N-(1,1-dioxido-2,3-dihydro-3-thienyl)-2-isopropylpyrimidine-5-carboxamide
CID 74233606
4-[(2-Isopropylpyrimidin-5-yl)carbonyl]thiomorpholine 1,1-dioxide
CID 74246919
4-amino-2-methyl-N-[(2S,3S)-2-methyl-1,1-dioxothiolan-3-yl]pyrimidine-5-carboxamide
CID 138035664
N-((1r,4r)-4-aminocyclohexyl)-2-methylpyrimidine-5-carboxamide
CID 132219836
N-((1r,4r)-4-(3-aminopropanamido)cyclohexyl)-2-methylpyrimidine-5-carboxamide
CID 132228173
S-dodecyl pyrimidine-5-carbothioate
CID 102109264
2-ethylsulfanyl-7-propyl-6H-pyrimido[4,5-d]pyrimidin-5-one
CID 137277389
2-ethyl-N-{2-[(trifluoromethyl)thio]ethyl}pyrimidine-5-carboxamide
CID 74241686
N-(1-ethylsulfanylpropan-2-yl)-N-methyl-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 86801558

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclohexylsulfanylpropyl)-2-propan-2-ylpyrimidine-5-carboxamide?
The IUPAC name of N-(3-cyclohexylsulfanylpropyl)-2-propan-2-ylpyrimidine-5-carboxamide (CID 74239130) is N-(3-cyclohexylsulfanylpropyl)-2-propan-2-ylpyrimidine-5-carboxamide.
What is the SMILES notation for N-(3-cyclohexylsulfanylpropyl)-2-propan-2-ylpyrimidine-5-carboxamide?
The canonical SMILES for N-(3-cyclohexylsulfanylpropyl)-2-propan-2-ylpyrimidine-5-carboxamide is CC(C)c1ncc(C(=O)NCCCSC2CCCCC2)cn1.
What is the InChIKey of N-(3-cyclohexylsulfanylpropyl)-2-propan-2-ylpyrimidine-5-carboxamide?
The InChIKey is BKVAEYNCXKZPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3OS/c1-13(2)16-19-11-14(12-20-16)17(21)18-9-6-10-22-15-7-4-3-5-8-15/h11-13,15H,3-10H2,1-2H3,(H,18,21).
What are the key properties of N-(3-cyclohexylsulfanylpropyl)-2-propan-2-ylpyrimidine-5-carboxamide?
N-(3-cyclohexylsulfanylpropyl)-2-propan-2-ylpyrimidine-5-carboxamide has a molecular weight of 321.49 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclohexylsulfanylpropyl)-2-propan-2-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 74239130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).