4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-methylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide

C25H29N5O2S — CID 123492094

IUPAC4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-methylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide
SMILESCc1cccc(COc2nc(N3CCC(N(C)C)C3)ncc2Sc2ccc(C(N)=O)cc2)c1
InChIInChI=1S/C25H29N5O2S/c1-17-5-4-6-18(13-17)16-32-24-22(33-21-9-7-19(8-10-21)23(26)31)14-27-25(28-24)30-12-11-20(15-30)29(2)3/h4-10,13-14,20H,11-12,15-16H2,1-3H3,(H2,26,31)
InChIKeyGAYKIMSNWVDJEF-UHFFFAOYSA-N
MW463.61 g/mol
LogP3.75
Rot. Bonds8

About 4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-methylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide

4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-methylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide (PubChem CID 123492094) has the molecular formula C25H29N5O2S and a molecular weight of 463.61 g/mol. Its IUPAC name is 4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-methylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide.

Molecular Properties

Compound Name4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-methylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide
PubChem CID123492094
Molecular FormulaC25H29N5O2S
Molecular Weight463.61 g/mol
Exact Mass463.20
IUPAC Name4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-methylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide
SMILESCc1cccc(COc2nc(N3CCC(N(C)C)C3)ncc2Sc2ccc(C(N)=O)cc2)c1
InChIInChI=1S/C25H29N5O2S/c1-17-5-4-6-18(13-17)16-32-24-22(33-21-9-7-19(8-10-21)23(26)31)14-27-25(28-24)30-12-11-20(15-30)29(2)3/h4-10,13-14,20H,11-12,15-16H2,1-3H3,(H2,26,31)
InChIKeyGAYKIMSNWVDJEF-UHFFFAOYSA-N
XLogP3.75
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-methylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide?
The IUPAC name of 4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-methylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide (CID 123492094) is 4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-methylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide.
What is the SMILES notation for 4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-methylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide?
The canonical SMILES for 4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-methylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide is Cc1cccc(COc2nc(N3CCC(N(C)C)C3)ncc2Sc2ccc(C(N)=O)cc2)c1.
What is the InChIKey of 4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-methylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide?
The InChIKey is GAYKIMSNWVDJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2S/c1-17-5-4-6-18(13-17)16-32-24-22(33-21-9-7-19(8-10-21)23(26)31)14-27-25(28-24)30-12-11-20(15-30)29(2)3/h4-10,13-14,20H,11-12,15-16H2,1-3H3,(H2,26,31).
What are the key properties of 4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-methylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide?
4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-methylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide has a molecular weight of 463.61 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-methylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide is sourced from PubChem (CID 123492094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).