4-[(4-methoxycyclohexyl)amino]-2-methylsulfanylpyrimidine-5-carbaldehyde

C13H19N3O2S — CID 169232430

IUPAC4-[(4-methoxycyclohexyl)amino]-2-methylsulfanylpyrimidine-5-carbaldehyde
SMILESCOC1CCC(Nc2nc(SC)ncc2C=O)CC1
InChIInChI=1S/C13H19N3O2S/c1-18-11-5-3-10(4-6-11)15-12-9(8-17)7-14-13(16-12)19-2/h7-8,10-11H,3-6H2,1-2H3,(H,14,15,16)
InChIKeyCSGVLKULCKLDBZ-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.38
Rot. Bonds5

About 4-[(4-methoxycyclohexyl)amino]-2-methylsulfanylpyrimidine-5-carbaldehyde

4-[(4-methoxycyclohexyl)amino]-2-methylsulfanylpyrimidine-5-carbaldehyde (PubChem CID 169232430) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 4-[(4-methoxycyclohexyl)amino]-2-methylsulfanylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-[(4-methoxycyclohexyl)amino]-2-methylsulfanylpyrimidine-5-carbaldehyde
PubChem CID169232430
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name4-[(4-methoxycyclohexyl)amino]-2-methylsulfanylpyrimidine-5-carbaldehyde
SMILESCOC1CCC(Nc2nc(SC)ncc2C=O)CC1
InChIInChI=1S/C13H19N3O2S/c1-18-11-5-3-10(4-6-11)15-12-9(8-17)7-14-13(16-12)19-2/h7-8,10-11H,3-6H2,1-2H3,(H,14,15,16)
InChIKeyCSGVLKULCKLDBZ-UHFFFAOYSA-N
XLogP2.38
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methylsulfanyl-4-(oxan-4-ylamino)pyrimidine-5-carbaldehyde
CID 87628203
N-cyclopropyl-5-[(2,6-difluoro-3,5-dimethoxyphenyl)iminomethyl]-2-methylsulfanylpyrimidin-4-amine
CID 18444840
[4-[(4-hydroxycyclohexyl)amino]-2-methylsulfanylpyrimidin-5-yl]boronic acid
CID 174156463
4-(cyclopentylamino)-N-methoxy-N-methyl-2-methylsulfanylpyrimidine-5-carboxamide
CID 155572408
4-(methylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde;4-(methylamino)-2-methylsulfanylpyrimidin-5-ol
CID 157091027
4-(cyclohexylamino)-2-methylsulfanylpyrimidine-5-carboxamide
CID 86065477
1-[4-(cyclopentylamino)-2-methylsulfanylpyrimidin-5-yl]ethanone;6-(cyclopentylamino)-2-sulfanylidene-1H-pyrimidine-5-carbaldehyde;deuterium monohydride;methane
CID 159936604
4-(2-chloroanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde
CID 28905557
5-(2-aminoethyl)-N-cyclopentyl-2-methylsulfanylpyrimidin-4-amine
CID 170869062
4-(2,3-dihydroxypropylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde
CID 10728927
cyclopentanamine;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 159398317
1-[4-(cyclopentylamino)-2-methylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroethanol
CID 11426779

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxycyclohexyl)amino]-2-methylsulfanylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-[(4-methoxycyclohexyl)amino]-2-methylsulfanylpyrimidine-5-carbaldehyde (CID 169232430) is 4-[(4-methoxycyclohexyl)amino]-2-methylsulfanylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-[(4-methoxycyclohexyl)amino]-2-methylsulfanylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-[(4-methoxycyclohexyl)amino]-2-methylsulfanylpyrimidine-5-carbaldehyde is COC1CCC(Nc2nc(SC)ncc2C=O)CC1.
What is the InChIKey of 4-[(4-methoxycyclohexyl)amino]-2-methylsulfanylpyrimidine-5-carbaldehyde?
The InChIKey is CSGVLKULCKLDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-18-11-5-3-10(4-6-11)15-12-9(8-17)7-14-13(16-12)19-2/h7-8,10-11H,3-6H2,1-2H3,(H,14,15,16).
What are the key properties of 4-[(4-methoxycyclohexyl)amino]-2-methylsulfanylpyrimidine-5-carbaldehyde?
4-[(4-methoxycyclohexyl)amino]-2-methylsulfanylpyrimidine-5-carbaldehyde has a molecular weight of 281.38 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxycyclohexyl)amino]-2-methylsulfanylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 169232430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).