[4-phenyl-2-(thiophen-2-ylmethylamino)pyrimidin-5-yl] N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylcarbamate

C26H26N4O3S — CID 68849746

IUPAC[4-phenyl-2-(thiophen-2-ylmethylamino)pyrimidin-5-yl] N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylcarbamate
SMILESCC(C(O)c1ccccc1)N(C)C(=O)Oc1cnc(NCc2cccs2)nc1-c1ccccc1
InChIInChI=1S/C26H26N4O3S/c1-18(24(31)20-12-7-4-8-13-20)30(2)26(32)33-22-17-28-25(27-16-21-14-9-15-34-21)29-23(22)19-10-5-3-6-11-19/h3-15,17-18,24,31H,16H2,1-2H3,(H,27,28,29)
InChIKeyPUWCYEDMCLXQBC-UHFFFAOYSA-N
MW474.59 g/mol
LogP5.37
Rot. Bonds8

About [4-phenyl-2-(thiophen-2-ylmethylamino)pyrimidin-5-yl] N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylcarbamate

[4-phenyl-2-(thiophen-2-ylmethylamino)pyrimidin-5-yl] N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylcarbamate (PubChem CID 68849746) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is [4-phenyl-2-(thiophen-2-ylmethylamino)pyrimidin-5-yl] N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylcarbamate.

Molecular Properties

Compound Name[4-phenyl-2-(thiophen-2-ylmethylamino)pyrimidin-5-yl] N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylcarbamate
PubChem CID68849746
Molecular FormulaC26H26N4O3S
Molecular Weight474.59 g/mol
Exact Mass474.17
IUPAC Name[4-phenyl-2-(thiophen-2-ylmethylamino)pyrimidin-5-yl] N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylcarbamate
SMILESCC(C(O)c1ccccc1)N(C)C(=O)Oc1cnc(NCc2cccs2)nc1-c1ccccc1
InChIInChI=1S/C26H26N4O3S/c1-18(24(31)20-12-7-4-8-13-20)30(2)26(32)33-22-17-28-25(27-16-21-14-9-15-34-21)29-23(22)19-10-5-3-6-11-19/h3-15,17-18,24,31H,16H2,1-2H3,(H,27,28,29)
InChIKeyPUWCYEDMCLXQBC-UHFFFAOYSA-N
XLogP5.37
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.59
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl] N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylcarbamate
CID 68851709
2-(benzylamino)-N-(1-hydroxy-1-phenylpropan-2-yl)-N-methyl-4-phenylpyrimidine-5-carboxamide
CID 11339943
(1S,2R)-1-phenyl-2-(thiophen-2-ylmethylamino)propan-1-ol
CID 10220540
2-(benzylamino)-4-methyl-N-(thiophen-2-ylmethyl)pyrimidine-5-carboxamide
CID 20959702
N-(1-hydroxy-1-phenylpropan-2-yl)-N-methyl-2-(4-phenylphenoxy)acetamide
CID 54856794
2-methyl-1-[3-phenyl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]propan-1-one
CID 3313878
N,N-dimethyl-6-(thiophen-2-ylmethylamino)pyridine-3-carboxamide
CID 78956358
2-[6-(3-methylphenyl)-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]oxyacetic acid
CID 95926883
N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpropanamide
CID 11138684
1-(1-hydroxy-1-phenylpropan-2-yl)-1,3-dimethylurea
CID 23264849
4-(4-propan-2-ylphenyl)-N-(thiophen-2-ylmethyl)pyrimidin-2-amine
CID 68647705
[2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl] N-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-methylcarbamate
CID 68886780

Frequently Asked Questions

What is the IUPAC name of [4-phenyl-2-(thiophen-2-ylmethylamino)pyrimidin-5-yl] N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylcarbamate?
The IUPAC name of [4-phenyl-2-(thiophen-2-ylmethylamino)pyrimidin-5-yl] N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylcarbamate (CID 68849746) is [4-phenyl-2-(thiophen-2-ylmethylamino)pyrimidin-5-yl] N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylcarbamate.
What is the SMILES notation for [4-phenyl-2-(thiophen-2-ylmethylamino)pyrimidin-5-yl] N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylcarbamate?
The canonical SMILES for [4-phenyl-2-(thiophen-2-ylmethylamino)pyrimidin-5-yl] N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylcarbamate is CC(C(O)c1ccccc1)N(C)C(=O)Oc1cnc(NCc2cccs2)nc1-c1ccccc1.
What is the InChIKey of [4-phenyl-2-(thiophen-2-ylmethylamino)pyrimidin-5-yl] N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylcarbamate?
The InChIKey is PUWCYEDMCLXQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S/c1-18(24(31)20-12-7-4-8-13-20)30(2)26(32)33-22-17-28-25(27-16-21-14-9-15-34-21)29-23(22)19-10-5-3-6-11-19/h3-15,17-18,24,31H,16H2,1-2H3,(H,27,28,29).
What are the key properties of [4-phenyl-2-(thiophen-2-ylmethylamino)pyrimidin-5-yl] N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylcarbamate?
[4-phenyl-2-(thiophen-2-ylmethylamino)pyrimidin-5-yl] N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylcarbamate has a molecular weight of 474.59 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-phenyl-2-(thiophen-2-ylmethylamino)pyrimidin-5-yl] N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylcarbamate is sourced from PubChem (CID 68849746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).