[4-[4-(cyclohexylamino)-2-methylsulfanylpyrimidine-5-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone

C25H32N6OS — CID 153365750

IUPAC[4-[4-(cyclohexylamino)-2-methylsulfanylpyrimidine-5-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone
SMILES[H]/N=C(\C1=CCN(C(=O)c2cc(C)nc(C)c2)CC1)c1cnc(SC)nc1NC1CCCCC1
InChIInChI=1S/C25H32N6OS/c1-16-13-19(14-17(2)28-16)24(32)31-11-9-18(10-12-31)22(26)21-15-27-25(33-3)30-23(21)29-20-7-5-4-6-8-20/h9,13-15,20,26H,4-8,10-12H2,1-3H3,(H,27,29,30)/b26-22+
InChIKeyDYMGNWUWHIJFJU-XTCLZLMSSA-N
MW464.64 g/mol
LogP4.80
Rot. Bonds6

About [4-[4-(cyclohexylamino)-2-methylsulfanylpyrimidine-5-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone

[4-[4-(cyclohexylamino)-2-methylsulfanylpyrimidine-5-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone (PubChem CID 153365750) has the molecular formula C25H32N6OS and a molecular weight of 464.64 g/mol. Its IUPAC name is [4-[4-(cyclohexylamino)-2-methylsulfanylpyrimidine-5-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone.

Molecular Properties

Compound Name[4-[4-(cyclohexylamino)-2-methylsulfanylpyrimidine-5-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone
PubChem CID153365750
Molecular FormulaC25H32N6OS
Molecular Weight464.64 g/mol
Exact Mass464.24
IUPAC Name[4-[4-(cyclohexylamino)-2-methylsulfanylpyrimidine-5-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone
SMILES[H]/N=C(\C1=CCN(C(=O)c2cc(C)nc(C)c2)CC1)c1cnc(SC)nc1NC1CCCCC1
InChIInChI=1S/C25H32N6OS/c1-16-13-19(14-17(2)28-16)24(32)31-11-9-18(10-12-31)22(26)21-15-27-25(33-3)30-23(21)29-20-7-5-4-6-8-20/h9,13-15,20,26H,4-8,10-12H2,1-3H3,(H,27,29,30)/b26-22+
InChIKeyDYMGNWUWHIJFJU-XTCLZLMSSA-N
XLogP4.80
TPSA94.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.64
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [4-[4-(cyclohexylamino)-2-methylsulfanylpyrimidine-5-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone with MolForge

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Launch Full Analysis

Related Compounds

4-(cyclohexylamino)-2-methylsulfanylpyrimidine-5-carboxamide
CID 86065477
4-(cyclopentylamino)-N-methoxy-N-methyl-2-methylsulfanylpyrimidine-5-carboxamide
CID 155572408
4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-methylsulfanylpyrimidine-5-carboxamide
CID 71237996
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-[1-cyclohexyl-6-(pyrimidin-5-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone;ethane
CID 153365748
[4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-(3,5-dimethylphenyl)methanone
CID 121090271
1-[4-(cyclopentylamino)-2-methylsulfanylpyrimidin-5-yl]ethanone;6-(cyclopentylamino)-2-sulfanylidene-1H-pyrimidine-5-carbaldehyde;deuterium monohydride;methane
CID 159936604
4-N,6-N-dicyclopentyl-5-iodo-2-methylsulfanylpyrimidine-4,6-diamine
CID 15603071
[5-chloro-6-(cyclopentylamino)-3-pyridinyl]-piperidin-1-ylmethanone
CID 133270710
1-[4-(cyclopentylamino)-2-methylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroethanol
CID 11426779
2-(cyclohexylamino)-4-(cyclopentylamino)pyrimidine-5-carboxamide
CID 71237540

Frequently Asked Questions

What is the IUPAC name of [4-[4-(cyclohexylamino)-2-methylsulfanylpyrimidine-5-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone?
The IUPAC name of [4-[4-(cyclohexylamino)-2-methylsulfanylpyrimidine-5-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone (CID 153365750) is [4-[4-(cyclohexylamino)-2-methylsulfanylpyrimidine-5-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone.
What is the SMILES notation for [4-[4-(cyclohexylamino)-2-methylsulfanylpyrimidine-5-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone?
The canonical SMILES for [4-[4-(cyclohexylamino)-2-methylsulfanylpyrimidine-5-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone is [H]/N=C(\C1=CCN(C(=O)c2cc(C)nc(C)c2)CC1)c1cnc(SC)nc1NC1CCCCC1.
What is the InChIKey of [4-[4-(cyclohexylamino)-2-methylsulfanylpyrimidine-5-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone?
The InChIKey is DYMGNWUWHIJFJU-XTCLZLMSSA-N. The full InChI is InChI=1S/C25H32N6OS/c1-16-13-19(14-17(2)28-16)24(32)31-11-9-18(10-12-31)22(26)21-15-27-25(33-3)30-23(21)29-20-7-5-4-6-8-20/h9,13-15,20,26H,4-8,10-12H2,1-3H3,(H,27,29,30)/b26-22+.
What are the key properties of [4-[4-(cyclohexylamino)-2-methylsulfanylpyrimidine-5-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone?
[4-[4-(cyclohexylamino)-2-methylsulfanylpyrimidine-5-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone has a molecular weight of 464.64 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(cyclohexylamino)-2-methylsulfanylpyrimidine-5-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone is sourced from PubChem (CID 153365750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).