N-(cyclopropylmethyl)-4-[[4-(4-ethylpiperazin-1-yl)-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]benzamide

C24H33N5OS — CID 42830987

IUPACN-(cyclopropylmethyl)-4-[[4-(4-ethylpiperazin-1-yl)-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]benzamide
SMILESCCN1CCN(c2nc(SCc3ccc(C(=O)NCC4CC4)cc3)nc(C)c2C)CC1
InChIInChI=1S/C24H33N5OS/c1-4-28-11-13-29(14-12-28)22-17(2)18(3)26-24(27-22)31-16-20-7-9-21(10-8-20)23(30)25-15-19-5-6-19/h7-10,19H,4-6,11-16H2,1-3H3,(H,25,30)
InChIKeyZHUJICAEQOXVQX-UHFFFAOYSA-N
MW439.63 g/mol
LogP3.67
Rot. Bonds8

About N-(cyclopropylmethyl)-4-[[4-(4-ethylpiperazin-1-yl)-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]benzamide

N-(cyclopropylmethyl)-4-[[4-(4-ethylpiperazin-1-yl)-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]benzamide (PubChem CID 42830987) has the molecular formula C24H33N5OS and a molecular weight of 439.63 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-4-[[4-(4-ethylpiperazin-1-yl)-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-4-[[4-(4-ethylpiperazin-1-yl)-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]benzamide
PubChem CID42830987
Molecular FormulaC24H33N5OS
Molecular Weight439.63 g/mol
Exact Mass439.24
IUPAC NameN-(cyclopropylmethyl)-4-[[4-(4-ethylpiperazin-1-yl)-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]benzamide
SMILESCCN1CCN(c2nc(SCc3ccc(C(=O)NCC4CC4)cc3)nc(C)c2C)CC1
InChIInChI=1S/C24H33N5OS/c1-4-28-11-13-29(14-12-28)22-17(2)18(3)26-24(27-22)31-16-20-7-9-21(10-8-20)23(30)25-15-19-5-6-19/h7-10,19H,4-6,11-16H2,1-3H3,(H,25,30)
InChIKeyZHUJICAEQOXVQX-UHFFFAOYSA-N
XLogP3.67
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.63
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(4,5-dimethyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(1-phenylethyl)benzamide
CID 42682085
4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]-N-(1-phenylethyl)benzamide
CID 42831441
4-[[4,5-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 46147382
3-[[4-(4-benzylpiperazin-1-yl)-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
CID 46146823
N-benzyl-4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide
CID 46147046
N-benzyl-4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 42754398
ethyl 1-[4-[[4,5-dimethyl-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate
CID 75138423
4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 5028224
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4,5-dimethyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]benzamide
CID 83285919
3-[[4,5-dimethyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
CID 42831433
3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(cyclopropylmethyl)benzamide
CID 46146397
4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 42753822

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-4-[[4-(4-ethylpiperazin-1-yl)-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]benzamide?
The IUPAC name of N-(cyclopropylmethyl)-4-[[4-(4-ethylpiperazin-1-yl)-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]benzamide (CID 42830987) is N-(cyclopropylmethyl)-4-[[4-(4-ethylpiperazin-1-yl)-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]benzamide.
What is the SMILES notation for N-(cyclopropylmethyl)-4-[[4-(4-ethylpiperazin-1-yl)-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]benzamide?
The canonical SMILES for N-(cyclopropylmethyl)-4-[[4-(4-ethylpiperazin-1-yl)-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]benzamide is CCN1CCN(c2nc(SCc3ccc(C(=O)NCC4CC4)cc3)nc(C)c2C)CC1.
What is the InChIKey of N-(cyclopropylmethyl)-4-[[4-(4-ethylpiperazin-1-yl)-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]benzamide?
The InChIKey is ZHUJICAEQOXVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5OS/c1-4-28-11-13-29(14-12-28)22-17(2)18(3)26-24(27-22)31-16-20-7-9-21(10-8-20)23(30)25-15-19-5-6-19/h7-10,19H,4-6,11-16H2,1-3H3,(H,25,30).
What are the key properties of N-(cyclopropylmethyl)-4-[[4-(4-ethylpiperazin-1-yl)-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]benzamide?
N-(cyclopropylmethyl)-4-[[4-(4-ethylpiperazin-1-yl)-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]benzamide has a molecular weight of 439.63 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-4-[[4-(4-ethylpiperazin-1-yl)-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 42830987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).