4-[2-[2-(dimethylamino)ethyl-methylamino]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide

C24H29N5O3S — CID 118515046

IUPAC4-[2-[2-(dimethylamino)ethyl-methylamino]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide
SMILESCOc1cccc(COc2nc(N(C)CCN(C)C)ncc2Sc2ccc(C(N)=O)cc2)c1
InChIInChI=1S/C24H29N5O3S/c1-28(2)12-13-29(3)24-26-15-21(33-20-10-8-18(9-11-20)22(25)30)23(27-24)32-16-17-6-5-7-19(14-17)31-4/h5-11,14-15H,12-13,16H2,1-4H3,(H2,25,30)
InChIKeyOKQYJZSVSFGRKG-UHFFFAOYSA-N
MW467.60 g/mol
LogP3.31
Rot. Bonds11

About 4-[2-[2-(dimethylamino)ethyl-methylamino]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide

4-[2-[2-(dimethylamino)ethyl-methylamino]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide (PubChem CID 118515046) has the molecular formula C24H29N5O3S and a molecular weight of 467.60 g/mol. Its IUPAC name is 4-[2-[2-(dimethylamino)ethyl-methylamino]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide.

Molecular Properties

Compound Name4-[2-[2-(dimethylamino)ethyl-methylamino]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide
PubChem CID118515046
Molecular FormulaC24H29N5O3S
Molecular Weight467.60 g/mol
Exact Mass467.20
IUPAC Name4-[2-[2-(dimethylamino)ethyl-methylamino]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide
SMILESCOc1cccc(COc2nc(N(C)CCN(C)C)ncc2Sc2ccc(C(N)=O)cc2)c1
InChIInChI=1S/C24H29N5O3S/c1-28(2)12-13-29(3)24-26-15-21(33-20-10-8-18(9-11-20)22(25)30)23(27-24)32-16-17-6-5-7-19(14-17)31-4/h5-11,14-15H,12-13,16H2,1-4H3,(H2,25,30)
InChIKeyOKQYJZSVSFGRKG-UHFFFAOYSA-N
XLogP3.31
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.60
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide
CID 118515289
5-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylpyridine-2-carboxamide
CID 135139129
4-[2-chloro-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile;4-[4-[(3-methoxyphenyl)methoxy]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]sulfanylbenzamide;4-[4-[(3-methoxyphenyl)methoxy]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]sulfanylbenzonitrile
CID 158282811
4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-methylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide
CID 123492094
4-[4-[(3-iodophenyl)methoxy]-2-pyrrolidin-1-ylpyrimidin-5-yl]sulfanylbenzamide
CID 163761704
4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide
CID 118515055
4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(4-fluoro-3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide
CID 118515277
4-[4-[(3-methoxyphenyl)methoxy]-2-[(2R)-2-methylpiperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile
CID 118521339
4-[4-[(3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile
CID 118515051
3-amino-4-[(3-methoxyphenyl)methyl-methylamino]benzamide
CID 61420166
4-[2-(4-cyclopropylpiperazin-1-yl)-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile
CID 118515294
2-[(3-methoxyphenyl)methoxy]pyridin-3-amine
CID 24708484

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(dimethylamino)ethyl-methylamino]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide?
The IUPAC name of 4-[2-[2-(dimethylamino)ethyl-methylamino]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide (CID 118515046) is 4-[2-[2-(dimethylamino)ethyl-methylamino]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide.
What is the SMILES notation for 4-[2-[2-(dimethylamino)ethyl-methylamino]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide?
The canonical SMILES for 4-[2-[2-(dimethylamino)ethyl-methylamino]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide is COc1cccc(COc2nc(N(C)CCN(C)C)ncc2Sc2ccc(C(N)=O)cc2)c1.
What is the InChIKey of 4-[2-[2-(dimethylamino)ethyl-methylamino]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide?
The InChIKey is OKQYJZSVSFGRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3S/c1-28(2)12-13-29(3)24-26-15-21(33-20-10-8-18(9-11-20)22(25)30)23(27-24)32-16-17-6-5-7-19(14-17)31-4/h5-11,14-15H,12-13,16H2,1-4H3,(H2,25,30).
What are the key properties of 4-[2-[2-(dimethylamino)ethyl-methylamino]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide?
4-[2-[2-(dimethylamino)ethyl-methylamino]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide has a molecular weight of 467.60 g/mol, XLogP of 3.31, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(dimethylamino)ethyl-methylamino]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide is sourced from PubChem (CID 118515046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).