4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide

C24H27N5O2S — CID 118515055

IUPAC4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide
SMILESCN(C)C1CCN(c2ncc(Sc3ccc(C(N)=O)cc3)c(OCc3ccccc3)n2)C1
InChIInChI=1S/C24H27N5O2S/c1-28(2)19-12-13-29(15-19)24-26-14-21(32-20-10-8-18(9-11-20)22(25)30)23(27-24)31-16-17-6-4-3-5-7-17/h3-11,14,19H,12-13,15-16H2,1-2H3,(H2,25,30)
InChIKeyDQAWXPYVYHAMIQ-UHFFFAOYSA-N
MW449.58 g/mol
LogP3.45
Rot. Bonds8

About 4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide

4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide (PubChem CID 118515055) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is 4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide.

Molecular Properties

Compound Name4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide
PubChem CID118515055
Molecular FormulaC24H27N5O2S
Molecular Weight449.58 g/mol
Exact Mass449.19
IUPAC Name4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide
SMILESCN(C)C1CCN(c2ncc(Sc3ccc(C(N)=O)cc3)c(OCc3ccccc3)n2)C1
InChIInChI=1S/C24H27N5O2S/c1-28(2)19-12-13-29(15-19)24-26-14-21(32-20-10-8-18(9-11-20)22(25)30)23(27-24)31-16-17-6-4-3-5-7-17/h3-11,14,19H,12-13,15-16H2,1-2H3,(H2,25,30)
InChIKeyDQAWXPYVYHAMIQ-UHFFFAOYSA-N
XLogP3.45
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide?
The IUPAC name of 4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide (CID 118515055) is 4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide.
What is the SMILES notation for 4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide?
The canonical SMILES for 4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide is CN(C)C1CCN(c2ncc(Sc3ccc(C(N)=O)cc3)c(OCc3ccccc3)n2)C1.
What is the InChIKey of 4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide?
The InChIKey is DQAWXPYVYHAMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2S/c1-28(2)19-12-13-29(15-19)24-26-14-21(32-20-10-8-18(9-11-20)22(25)30)23(27-24)31-16-17-6-4-3-5-7-17/h3-11,14,19H,12-13,15-16H2,1-2H3,(H2,25,30).
What are the key properties of 4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide?
4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide has a molecular weight of 449.58 g/mol, XLogP of 3.45, 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-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide is sourced from PubChem (CID 118515055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).