1-[4-(cyclopentylamino)-2-methylsulfanylpyrimidin-5-yl]ethanone;6-(cyclopentylamino)-2-sulfanylidene-1H-pyrimidine-5-carbaldehyde;deuterium monohydride;methane

C24H40N6O2S2 — CID 159936604

IUPAC1-[4-(cyclopentylamino)-2-methylsulfanylpyrimidin-5-yl]ethanone;6-(cyclopentylamino)-2-sulfanylidene-1H-pyrimidine-5-carbaldehyde;deuterium monohydride;methane
SMILESC.C.CSc1ncc(C(C)=O)c(NC2CCCC2)n1.O=Cc1cnc(=S)[nH]c1NC1CCCC1.[H][2H]
InChIInChI=1S/C12H17N3OS.C10H13N3OS.2CH4.H2/c1-8(16)10-7-13-12(17-2)15-11(10)14-9-5-3-4-6-9;14-6-7-5-11-10(15)13-9(7)12-8-3-1-2-4-8;;;/h7,9H,3-6H2,1-2H3,(H,13,14,15);5-6,8H,1-4H2,(H2,11,12,13,15);2*1H4;1H/i;;;;1+1
InChIKeyOAIGDJYEUABCSG-RCUQKECRSA-N
MW509.76 g/mol
LogP6.58
Rot. Bonds7

About 1-[4-(cyclopentylamino)-2-methylsulfanylpyrimidin-5-yl]ethanone;6-(cyclopentylamino)-2-sulfanylidene-1H-pyrimidine-5-carbaldehyde;deuterium monohydride;methane

1-[4-(cyclopentylamino)-2-methylsulfanylpyrimidin-5-yl]ethanone;6-(cyclopentylamino)-2-sulfanylidene-1H-pyrimidine-5-carbaldehyde;deuterium monohydride;methane (PubChem CID 159936604) has the molecular formula C24H40N6O2S2 and a molecular weight of 509.76 g/mol. Its IUPAC name is 1-[4-(cyclopentylamino)-2-methylsulfanylpyrimidin-5-yl]ethanone;6-(cyclopentylamino)-2-sulfanylidene-1H-pyrimidine-5-carbaldehyde;deuterium monohydride;methane.

Molecular Properties

Compound Name1-[4-(cyclopentylamino)-2-methylsulfanylpyrimidin-5-yl]ethanone;6-(cyclopentylamino)-2-sulfanylidene-1H-pyrimidine-5-carbaldehyde;deuterium monohydride;methane
PubChem CID159936604
Molecular FormulaC24H40N6O2S2
Molecular Weight509.76 g/mol
Exact Mass509.27
IUPAC Name1-[4-(cyclopentylamino)-2-methylsulfanylpyrimidin-5-yl]ethanone;6-(cyclopentylamino)-2-sulfanylidene-1H-pyrimidine-5-carbaldehyde;deuterium monohydride;methane
SMILESC.C.CSc1ncc(C(C)=O)c(NC2CCCC2)n1.O=Cc1cnc(=S)[nH]c1NC1CCCC1.[H][2H]
InChIInChI=1S/C12H17N3OS.C10H13N3OS.2CH4.H2/c1-8(16)10-7-13-12(17-2)15-11(10)14-9-5-3-4-6-9;14-6-7-5-11-10(15)13-9(7)12-8-3-1-2-4-8;;;/h7,9H,3-6H2,1-2H3,(H,13,14,15);5-6,8H,1-4H2,(H2,11,12,13,15);2*1H4;1H/i;;;;1+1
InChIKeyOAIGDJYEUABCSG-RCUQKECRSA-N
XLogP6.58
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.76
LogP ≤ 56.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[4-(cyclopentylamino)-2-methylsulfanylpyrimidin-5-yl]ethanone;6-(cyclopentylamino)-2-sulfanylidene-1H-pyrimidine-5-carbaldehyde;deuterium monohydride;methane with MolForge

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Related Compounds

6-(cyclopropylamino)-2-sulfanylidene-1H-pyrimidine-5-carbaldehyde
CID 89229195
4-(cyclohexylamino)-2-methylsulfanylpyrimidine-5-carboxamide
CID 86065477
4-(cyclopentylamino)-N-methoxy-N-methyl-2-methylsulfanylpyrimidine-5-carboxamide
CID 155572408
2-methylsulfanyl-4-(oxan-4-ylamino)pyrimidine-5-carbaldehyde
CID 87628203
4-[(4-methoxycyclohexyl)amino]-2-methylsulfanylpyrimidine-5-carbaldehyde
CID 169232430
4-[[(1S,2S)-2-hydroxycyclopentyl]amino]-2-methylsulfanylpyrimidine-5-carboxylic acid
CID 71237155
cyclopentanamine;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 159398317
4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-methylsulfanylpyrimidine-5-carboxamide
CID 71237996
1-[4-(cyclopentylamino)-2-methylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroethanol
CID 11426779
4-(methylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde;4-(methylamino)-2-methylsulfanylpyrimidin-5-ol
CID 157091027
[4-[(4-hydroxycyclohexyl)amino]-2-methylsulfanylpyrimidin-5-yl]boronic acid
CID 174156463
5-(2-aminoethyl)-N-cyclopentyl-2-methylsulfanylpyrimidin-4-amine
CID 170869062

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopentylamino)-2-methylsulfanylpyrimidin-5-yl]ethanone;6-(cyclopentylamino)-2-sulfanylidene-1H-pyrimidine-5-carbaldehyde;deuterium monohydride;methane?
The IUPAC name of 1-[4-(cyclopentylamino)-2-methylsulfanylpyrimidin-5-yl]ethanone;6-(cyclopentylamino)-2-sulfanylidene-1H-pyrimidine-5-carbaldehyde;deuterium monohydride;methane (CID 159936604) is 1-[4-(cyclopentylamino)-2-methylsulfanylpyrimidin-5-yl]ethanone;6-(cyclopentylamino)-2-sulfanylidene-1H-pyrimidine-5-carbaldehyde;deuterium monohydride;methane.
What is the SMILES notation for 1-[4-(cyclopentylamino)-2-methylsulfanylpyrimidin-5-yl]ethanone;6-(cyclopentylamino)-2-sulfanylidene-1H-pyrimidine-5-carbaldehyde;deuterium monohydride;methane?
The canonical SMILES for 1-[4-(cyclopentylamino)-2-methylsulfanylpyrimidin-5-yl]ethanone;6-(cyclopentylamino)-2-sulfanylidene-1H-pyrimidine-5-carbaldehyde;deuterium monohydride;methane is C.C.CSc1ncc(C(C)=O)c(NC2CCCC2)n1.O=Cc1cnc(=S)[nH]c1NC1CCCC1.[H][2H].
What is the InChIKey of 1-[4-(cyclopentylamino)-2-methylsulfanylpyrimidin-5-yl]ethanone;6-(cyclopentylamino)-2-sulfanylidene-1H-pyrimidine-5-carbaldehyde;deuterium monohydride;methane?
The InChIKey is OAIGDJYEUABCSG-RCUQKECRSA-N. The full InChI is InChI=1S/C12H17N3OS.C10H13N3OS.2CH4.H2/c1-8(16)10-7-13-12(17-2)15-11(10)14-9-5-3-4-6-9;14-6-7-5-11-10(15)13-9(7)12-8-3-1-2-4-8;;;/h7,9H,3-6H2,1-2H3,(H,13,14,15);5-6,8H,1-4H2,(H2,11,12,13,15);2*1H4;1H/i;;;;1+1.
What are the key properties of 1-[4-(cyclopentylamino)-2-methylsulfanylpyrimidin-5-yl]ethanone;6-(cyclopentylamino)-2-sulfanylidene-1H-pyrimidine-5-carbaldehyde;deuterium monohydride;methane?
1-[4-(cyclopentylamino)-2-methylsulfanylpyrimidin-5-yl]ethanone;6-(cyclopentylamino)-2-sulfanylidene-1H-pyrimidine-5-carbaldehyde;deuterium monohydride;methane has a molecular weight of 509.76 g/mol, XLogP of 6.58, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopentylamino)-2-methylsulfanylpyrimidin-5-yl]ethanone;6-(cyclopentylamino)-2-sulfanylidene-1H-pyrimidine-5-carbaldehyde;deuterium monohydride;methane is sourced from PubChem (CID 159936604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).