N-ethyl-4-[[4-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide

C28H35N5O2S — CID 42824071

IUPACN-ethyl-4-[[4-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide
SMILESCCc1cc(N2CCN(c3ccc(OC)cc3)CC2)nc(SCc2ccc(C(=O)N(C)CC)cc2)n1
InChIInChI=1S/C28H35N5O2S/c1-5-23-19-26(33-17-15-32(16-18-33)24-11-13-25(35-4)14-12-24)30-28(29-23)36-20-21-7-9-22(10-8-21)27(34)31(3)6-2/h7-14,19H,5-6,15-18,20H2,1-4H3
InChIKeyVBKIWAPBFSCDBO-UHFFFAOYSA-N
MW505.69 g/mol
LogP4.76
Rot. Bonds9

About N-ethyl-4-[[4-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide

N-ethyl-4-[[4-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide (PubChem CID 42824071) has the molecular formula C28H35N5O2S and a molecular weight of 505.69 g/mol. Its IUPAC name is N-ethyl-4-[[4-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-ethyl-4-[[4-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide
PubChem CID42824071
Molecular FormulaC28H35N5O2S
Molecular Weight505.69 g/mol
Exact Mass505.25
IUPAC NameN-ethyl-4-[[4-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide
SMILESCCc1cc(N2CCN(c3ccc(OC)cc3)CC2)nc(SCc2ccc(C(=O)N(C)CC)cc2)n1
InChIInChI=1S/C28H35N5O2S/c1-5-23-19-26(33-17-15-32(16-18-33)24-11-13-25(35-4)14-12-24)30-28(29-23)36-20-21-7-9-22(10-8-21)27(34)31(3)6-2/h7-14,19H,5-6,15-18,20H2,1-4H3
InChIKeyVBKIWAPBFSCDBO-UHFFFAOYSA-N
XLogP4.76
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.69
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyethyl)-4-[[4-(methoxymethyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 46146084
N-ethyl-5-[[4-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide
CID 42824142
1-[4-[4-[[4-(methoxymethyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
CID 46146090
N-benzyl-4-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide
CID 42824100
5-[[4-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide
CID 42824140
[4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 4560678
5-[[4-(4-benzylpiperazin-1-yl)-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-ethyl-N-methylfuran-2-carboxamide
CID 42824113
2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide
CID 5224413
4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzamide
CID 3633113
4-[[4-tert-butyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 46147955
[3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 3953836
N-butan-2-yl-3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 3565030

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[[4-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide?
The IUPAC name of N-ethyl-4-[[4-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide (CID 42824071) is N-ethyl-4-[[4-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide.
What is the SMILES notation for N-ethyl-4-[[4-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide?
The canonical SMILES for N-ethyl-4-[[4-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide is CCc1cc(N2CCN(c3ccc(OC)cc3)CC2)nc(SCc2ccc(C(=O)N(C)CC)cc2)n1.
What is the InChIKey of N-ethyl-4-[[4-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide?
The InChIKey is VBKIWAPBFSCDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O2S/c1-5-23-19-26(33-17-15-32(16-18-33)24-11-13-25(35-4)14-12-24)30-28(29-23)36-20-21-7-9-22(10-8-21)27(34)31(3)6-2/h7-14,19H,5-6,15-18,20H2,1-4H3.
What are the key properties of N-ethyl-4-[[4-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide?
N-ethyl-4-[[4-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide has a molecular weight of 505.69 g/mol, XLogP of 4.76, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[[4-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide is sourced from PubChem (CID 42824071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).