4-[[4-[methyl(propyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide

C27H32N4O2S — CID 46143733

IUPAC4-[[4-[methyl(propyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide
SMILESCCCN(C)c1cc(-c2ccccc2)nc(SCc2ccc(C(=O)NCC3CCCO3)cc2)n1
InChIInChI=1S/C27H32N4O2S/c1-3-15-31(2)25-17-24(21-8-5-4-6-9-21)29-27(30-25)34-19-20-11-13-22(14-12-20)26(32)28-18-23-10-7-16-33-23/h4-6,8-9,11-14,17,23H,3,7,10,15-16,18-19H2,1-2H3,(H,28,32)
InChIKeyLUDKMXOENFNHKY-UHFFFAOYSA-N
MW476.65 g/mol
LogP5.19
Rot. Bonds10

About 4-[[4-[methyl(propyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide

4-[[4-[methyl(propyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 46143733) has the molecular formula C27H32N4O2S and a molecular weight of 476.65 g/mol. Its IUPAC name is 4-[[4-[methyl(propyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[[4-[methyl(propyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID46143733
Molecular FormulaC27H32N4O2S
Molecular Weight476.65 g/mol
Exact Mass476.22
IUPAC Name4-[[4-[methyl(propyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide
SMILESCCCN(C)c1cc(-c2ccccc2)nc(SCc2ccc(C(=O)NCC3CCCO3)cc2)n1
InChIInChI=1S/C27H32N4O2S/c1-3-15-31(2)25-17-24(21-8-5-4-6-9-21)29-27(30-25)34-19-20-11-13-22(14-12-20)26(32)28-18-23-10-7-16-33-23/h4-6,8-9,11-14,17,23H,3,7,10,15-16,18-19H2,1-2H3,(H,28,32)
InChIKeyLUDKMXOENFNHKY-UHFFFAOYSA-N
XLogP5.19
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.65
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide
CID 42825059
N-(cyclopropylmethyl)-3-[[4-[methyl(propyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzamide
CID 42824859
N-ethyl-3-[[4-[methyl(propyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzamide
CID 46143779
4-[[4-(diethylamino)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 42827423
4-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
CID 42680018
4-[[4-(dimethylamino)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide
CID 42824709
5-[[4-[benzyl(methyl)amino]-6-tert-butylpyrimidin-2-yl]sulfanylmethyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide
CID 93146574
3-[[4-(4-benzylpiperazin-1-yl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 42824807
4-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(3,3-diphenylpropyl)benzamide
CID 3466791
4-(methylsulfanylmethyl)-N-(oxolan-2-ylmethyl)benzamide
CID 18160219
3-[[4-(diethylamino)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93146465
3-[[4-(diethylamino)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93146464

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[methyl(propyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 4-[[4-[methyl(propyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide (CID 46143733) is 4-[[4-[methyl(propyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 4-[[4-[methyl(propyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 4-[[4-[methyl(propyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide is CCCN(C)c1cc(-c2ccccc2)nc(SCc2ccc(C(=O)NCC3CCCO3)cc2)n1.
What is the InChIKey of 4-[[4-[methyl(propyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is LUDKMXOENFNHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2S/c1-3-15-31(2)25-17-24(21-8-5-4-6-9-21)29-27(30-25)34-19-20-11-13-22(14-12-20)26(32)28-18-23-10-7-16-33-23/h4-6,8-9,11-14,17,23H,3,7,10,15-16,18-19H2,1-2H3,(H,28,32).
What are the key properties of 4-[[4-[methyl(propyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide?
4-[[4-[methyl(propyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 476.65 g/mol, XLogP of 5.19, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[methyl(propyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 46143733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).