[3-[[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone

C26H35ClN4OS — CID 42660372

IUPAC[3-[[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
SMILESCCN(CC)c1cc(Cl)nc(SCc2cccc(C(=O)N3CC4(C)CC3CC(C)(C)C4)c2)n1
InChIInChI=1S/C26H35ClN4OS/c1-6-30(7-2)22-12-21(27)28-24(29-22)33-15-18-9-8-10-19(11-18)23(32)31-17-26(5)14-20(31)13-25(3,4)16-26/h8-12,20H,6-7,13-17H2,1-5H3
InChIKeySNJKPMZEMRVWAE-UHFFFAOYSA-N
MW487.11 g/mol
LogP6.31
Rot. Bonds7

About [3-[[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone

[3-[[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone (PubChem CID 42660372) has the molecular formula C26H35ClN4OS and a molecular weight of 487.11 g/mol. Its IUPAC name is [3-[[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone.

Molecular Properties

Compound Name[3-[[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
PubChem CID42660372
Molecular FormulaC26H35ClN4OS
Molecular Weight487.11 g/mol
Exact Mass486.22
IUPAC Name[3-[[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
SMILESCCN(CC)c1cc(Cl)nc(SCc2cccc(C(=O)N3CC4(C)CC3CC(C)(C)C4)c2)n1
InChIInChI=1S/C26H35ClN4OS/c1-6-30(7-2)22-12-21(27)28-24(29-22)33-15-18-9-8-10-19(11-18)23(32)31-17-26(5)14-20(31)13-25(3,4)16-26/h8-12,20H,6-7,13-17H2,1-5H3
InChIKeySNJKPMZEMRVWAE-UHFFFAOYSA-N
XLogP6.31
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.11
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-[[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone with MolForge

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Related Compounds

[3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 3878115
[3-[[4-chloro-6-(dipropylamino)pyrimidin-2-yl]sulfanylmethyl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 5240087
1-[4-[3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
CID 42754247
[3-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 118764654
ethyl 1-[3-[[4-chloro-6-(dipropylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate
CID 42764728
(4-benzylpiperidin-1-yl)-[3-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]methanone
CID 42768707
(4-chlorophenyl)-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 98157724
1H-indol-6-yl-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 40947418
1H-indol-6-yl-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 98131739
(3,5-dibromophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 107980322
3-(cyanomethyl)-N-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]methyl]benzamide
CID 91192451
(3,4,5-triethoxyphenyl)-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 2311582

Frequently Asked Questions

What is the IUPAC name of [3-[[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The IUPAC name of [3-[[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone (CID 42660372) is [3-[[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone.
What is the SMILES notation for [3-[[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The canonical SMILES for [3-[[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone is CCN(CC)c1cc(Cl)nc(SCc2cccc(C(=O)N3CC4(C)CC3CC(C)(C)C4)c2)n1.
What is the InChIKey of [3-[[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The InChIKey is SNJKPMZEMRVWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN4OS/c1-6-30(7-2)22-12-21(27)28-24(29-22)33-15-18-9-8-10-19(11-18)23(32)31-17-26(5)14-20(31)13-25(3,4)16-26/h8-12,20H,6-7,13-17H2,1-5H3.
What are the key properties of [3-[[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
[3-[[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone has a molecular weight of 487.11 g/mol, XLogP of 6.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone is sourced from PubChem (CID 42660372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).