N-benzyl-4-[[4-[benzyl(methyl)amino]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide

C31H34N4OS — CID 42827441

IUPACN-benzyl-4-[[4-[benzyl(methyl)amino]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide
SMILESCC(C)c1cc(N(C)Cc2ccccc2)nc(SCc2ccc(C(=O)N(C)Cc3ccccc3)cc2)n1
InChIInChI=1S/C31H34N4OS/c1-23(2)28-19-29(34(3)20-24-11-7-5-8-12-24)33-31(32-28)37-22-26-15-17-27(18-16-26)30(36)35(4)21-25-13-9-6-10-14-25/h5-19,23H,20-22H2,1-4H3
InChIKeyIZSQNTNTFATRAP-UHFFFAOYSA-N
MW510.71 g/mol
LogP6.80
Rot. Bonds10

About N-benzyl-4-[[4-[benzyl(methyl)amino]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide

N-benzyl-4-[[4-[benzyl(methyl)amino]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide (PubChem CID 42827441) has the molecular formula C31H34N4OS and a molecular weight of 510.71 g/mol. Its IUPAC name is N-benzyl-4-[[4-[benzyl(methyl)amino]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-benzyl-4-[[4-[benzyl(methyl)amino]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide
PubChem CID42827441
Molecular FormulaC31H34N4OS
Molecular Weight510.71 g/mol
Exact Mass510.25
IUPAC NameN-benzyl-4-[[4-[benzyl(methyl)amino]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide
SMILESCC(C)c1cc(N(C)Cc2ccccc2)nc(SCc2ccc(C(=O)N(C)Cc3ccccc3)cc2)n1
InChIInChI=1S/C31H34N4OS/c1-23(2)28-19-29(34(3)20-24-11-7-5-8-12-24)33-31(32-28)37-22-26-15-17-27(18-16-26)30(36)35(4)21-25-13-9-6-10-14-25/h5-19,23H,20-22H2,1-4H3
InChIKeyIZSQNTNTFATRAP-UHFFFAOYSA-N
XLogP6.80
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.71
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
CID 42680018
4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide
CID 42754471
N-(furan-2-ylmethyl)-4-[[4-[methyl(propyl)amino]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]benzamide
CID 42827443
4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide
CID 3519807
N-benzyl-4-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide
CID 42824100
N-[2-(dimethylamino)ethyl]-3-[[4-[methyl(propyl)amino]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]benzamide
CID 42824213
N-benzyl-3-[[4-(methoxymethyl)-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide
CID 46146667
3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]benzoate
CID 7144727
[4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 42754477
4-[[4-[benzyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
CID 42826645
4-[[4-[benzyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)benzamide
CID 42826642
4-[[4-[cyclohexyl(methyl)amino]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide
CID 24718045

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[[4-[benzyl(methyl)amino]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide?
The IUPAC name of N-benzyl-4-[[4-[benzyl(methyl)amino]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide (CID 42827441) is N-benzyl-4-[[4-[benzyl(methyl)amino]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide.
What is the SMILES notation for N-benzyl-4-[[4-[benzyl(methyl)amino]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide?
The canonical SMILES for N-benzyl-4-[[4-[benzyl(methyl)amino]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide is CC(C)c1cc(N(C)Cc2ccccc2)nc(SCc2ccc(C(=O)N(C)Cc3ccccc3)cc2)n1.
What is the InChIKey of N-benzyl-4-[[4-[benzyl(methyl)amino]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide?
The InChIKey is IZSQNTNTFATRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4OS/c1-23(2)28-19-29(34(3)20-24-11-7-5-8-12-24)33-31(32-28)37-22-26-15-17-27(18-16-26)30(36)35(4)21-25-13-9-6-10-14-25/h5-19,23H,20-22H2,1-4H3.
What are the key properties of N-benzyl-4-[[4-[benzyl(methyl)amino]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide?
N-benzyl-4-[[4-[benzyl(methyl)amino]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide has a molecular weight of 510.71 g/mol, XLogP of 6.80, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[[4-[benzyl(methyl)amino]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide is sourced from PubChem (CID 42827441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).