4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide

C21H28ClN5O2S — CID 3339382

IUPAC4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide
SMILESCN(C)c1cc(Cl)nc(SCc2ccc(C(=O)NCCCN3CCOCC3)cc2)n1
InChIInChI=1S/C21H28ClN5O2S/c1-26(2)19-14-18(22)24-21(25-19)30-15-16-4-6-17(7-5-16)20(28)23-8-3-9-27-10-12-29-13-11-27/h4-7,14H,3,8-13,15H2,1-2H3,(H,23,28)
InChIKeyOPAGOBJKYIYISN-UHFFFAOYSA-N
MW450.01 g/mol
LogP2.94
Rot. Bonds9

About 4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide

4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 3339382) has the molecular formula C21H28ClN5O2S and a molecular weight of 450.01 g/mol. Its IUPAC name is 4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

Compound Name4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide
PubChem CID3339382
Molecular FormulaC21H28ClN5O2S
Molecular Weight450.01 g/mol
Exact Mass449.17
IUPAC Name4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide
SMILESCN(C)c1cc(Cl)nc(SCc2ccc(C(=O)NCCCN3CCOCC3)cc2)n1
InChIInChI=1S/C21H28ClN5O2S/c1-26(2)19-14-18(22)24-21(25-19)30-15-16-4-6-17(7-5-16)20(28)23-8-3-9-27-10-12-29-13-11-27/h4-7,14H,3,8-13,15H2,1-2H3,(H,23,28)
InChIKeyOPAGOBJKYIYISN-UHFFFAOYSA-N
XLogP2.94
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.01
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 42754446
4-[[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 3409772
3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 42754190
4-[[4-(diethylamino)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 42827417
4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-piperidin-1-ylethyl)benzamide
CID 4010736
4-(chloromethyl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43168028
[4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]phenyl]-piperidin-1-ylmethanone
CID 5097944
1-N,4-N-bis(3-morpholin-4-ylpropyl)benzene-1,4-dicarboxamide;hydrochloride
CID 54609927
2-[4-chloro-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide
CID 42754109
4-[[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(3-methoxypropyl)benzamide
CID 42754391
3,4-dichloro-N-(3-morpholin-4-ylpropyl)benzamide
CID 3328171
2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide
CID 42764008

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide?
The IUPAC name of 4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide (CID 3339382) is 4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide.
What is the SMILES notation for 4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide?
The canonical SMILES for 4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide is CN(C)c1cc(Cl)nc(SCc2ccc(C(=O)NCCCN3CCOCC3)cc2)n1.
What is the InChIKey of 4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide?
The InChIKey is OPAGOBJKYIYISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O2S/c1-26(2)19-14-18(22)24-21(25-19)30-15-16-4-6-17(7-5-16)20(28)23-8-3-9-27-10-12-29-13-11-27/h4-7,14H,3,8-13,15H2,1-2H3,(H,23,28).
What are the key properties of 4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide?
4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 450.01 g/mol, XLogP of 2.94, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 3339382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).