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

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Related Compounds

4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-methylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide
CID 123492094
4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(4-fluoro-3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide
CID 118515277
5-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylpyridine-2-carboxamide
CID 135139129
4-[4-[(3-chlorophenyl)methoxy]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide
CID 130297661
4-[4-[(3-iodophenyl)methoxy]-2-pyrrolidin-1-ylpyrimidin-5-yl]sulfanylbenzamide
CID 163761704
4-[4-[(3-chlorophenyl)methoxy]-2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile
CID 118515020
4-[4-[(3-iodophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide
CID 118515070
4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzoyl chloride
CID 118515256
3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide
CID 118515033
4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide;4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanyl-N-(piperidin-1-ylmethyl)benzamide;4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanyl-N-(pyrrolidin-1-ylmethyl)benzamide
CID 161448275
4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide
CID 118515289
4-[4-(benzylamino)-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide
CID 118515023

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).