(2S)-N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-phenylmethoxyphenyl)carbamimidoyl]-2-phenylbutanamide

C30H31N5O2 — CID 135960927

IUPAC(2S)-N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-phenylmethoxyphenyl)carbamimidoyl]-2-phenylbutanamide
SMILESCC[C@H](C(=O)N/C(=N\c1nc(C)cc(C)n1)Nc1ccc(OCc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C30H31N5O2/c1-4-27(24-13-9-6-10-14-24)28(36)34-30(35-29-31-21(2)19-22(3)32-29)33-25-15-17-26(18-16-25)37-20-23-11-7-5-8-12-23/h5-19,27H,4,20H2,1-3H3,(H2,31,32,33,34,35,36)/t27-/m0/s1
InChIKeyGWQIXCUTDMFXFZ-MHZLTWQESA-N
MW493.61 g/mol
LogP6.08
Rot. Bonds8

About (2S)-N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-phenylmethoxyphenyl)carbamimidoyl]-2-phenylbutanamide

(2S)-N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-phenylmethoxyphenyl)carbamimidoyl]-2-phenylbutanamide (PubChem CID 135960927) has the molecular formula C30H31N5O2 and a molecular weight of 493.61 g/mol. Its IUPAC name is (2S)-N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-phenylmethoxyphenyl)carbamimidoyl]-2-phenylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-phenylmethoxyphenyl)carbamimidoyl]-2-phenylbutanamide
PubChem CID135960927
Molecular FormulaC30H31N5O2
Molecular Weight493.61 g/mol
Exact Mass493.25
IUPAC Name(2S)-N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-phenylmethoxyphenyl)carbamimidoyl]-2-phenylbutanamide
SMILESCC[C@H](C(=O)N/C(=N\c1nc(C)cc(C)n1)Nc1ccc(OCc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C30H31N5O2/c1-4-27(24-13-9-6-10-14-24)28(36)34-30(35-29-31-21(2)19-22(3)32-29)33-25-15-17-26(18-16-25)37-20-23-11-7-5-8-12-23/h5-19,27H,4,20H2,1-3H3,(H2,31,32,33,34,35,36)/t27-/m0/s1
InChIKeyGWQIXCUTDMFXFZ-MHZLTWQESA-N
XLogP6.08
TPSA88.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-chlorophenyl)-3-[(Z)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]urea
CID 135512957
N-[(Z)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 135487585
N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-pentoxyphenyl)carbamimidoyl]-2,2-dimethylpropanamide
CID 135516398
1-(3-chlorophenyl)-3-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethoxyphenyl)carbamimidoyl]urea
CID 135422702
2-(3,5-dimethylphenoxy)-N-(4-phenylmethoxyphenyl)butanamide
CID 132659061
2-(3,4-dimethylphenoxy)-N-(4-phenylmethoxyphenyl)butanamide
CID 46771146
2-phenoxy-N-(4-phenylmethoxyphenyl)butanamide
CID 2944488
2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-N-(4-phenylmethoxyphenyl)propanamide
CID 46631297
1,2-bis(4-phenylmethoxyphenyl)butan-1-one
CID 70452916
1-(3-methyl-1,2-oxazol-5-yl)-3-(4-phenylmethoxyphenyl)urea
CID 59381123
1-(2,5-dimethylpyrazol-3-yl)-3-(4-phenylmethoxyphenyl)urea
CID 2811727
(2S)-2-ethyl-N-(4-phenylmethoxyphenyl)hexanamide
CID 40547684

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-phenylmethoxyphenyl)carbamimidoyl]-2-phenylbutanamide?
The IUPAC name of (2S)-N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-phenylmethoxyphenyl)carbamimidoyl]-2-phenylbutanamide (CID 135960927) is (2S)-N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-phenylmethoxyphenyl)carbamimidoyl]-2-phenylbutanamide.
What is the SMILES notation for (2S)-N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-phenylmethoxyphenyl)carbamimidoyl]-2-phenylbutanamide?
The canonical SMILES for (2S)-N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-phenylmethoxyphenyl)carbamimidoyl]-2-phenylbutanamide is CC[C@H](C(=O)N/C(=N\c1nc(C)cc(C)n1)Nc1ccc(OCc2ccccc2)cc1)c1ccccc1.
What is the InChIKey of (2S)-N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-phenylmethoxyphenyl)carbamimidoyl]-2-phenylbutanamide?
The InChIKey is GWQIXCUTDMFXFZ-MHZLTWQESA-N. The full InChI is InChI=1S/C30H31N5O2/c1-4-27(24-13-9-6-10-14-24)28(36)34-30(35-29-31-21(2)19-22(3)32-29)33-25-15-17-26(18-16-25)37-20-23-11-7-5-8-12-23/h5-19,27H,4,20H2,1-3H3,(H2,31,32,33,34,35,36)/t27-/m0/s1.
What are the key properties of (2S)-N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-phenylmethoxyphenyl)carbamimidoyl]-2-phenylbutanamide?
(2S)-N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-phenylmethoxyphenyl)carbamimidoyl]-2-phenylbutanamide has a molecular weight of 493.61 g/mol, XLogP of 6.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-phenylmethoxyphenyl)carbamimidoyl]-2-phenylbutanamide is sourced from PubChem (CID 135960927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).