2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide

C31H34N4O6 — CID 11478504

IUPAC2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
SMILESCOc1cc(-c2nc(N[C@H](CO)Cc3ccccc3)ncc2C(=O)NCCOc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C31H34N4O6/c1-38-26-17-22(18-27(39-2)29(26)40-3)28-25(30(37)32-14-15-41-24-12-8-5-9-13-24)19-33-31(35-28)34-23(20-36)16-21-10-6-4-7-11-21/h4-13,17-19,23,36H,14-16,20H2,1-3H3,(H,32,37)(H,33,34,35)/t23-/m0/s1
InChIKeyXYWFFBKDRAMPBZ-QHCPKHFHSA-N
MW558.64 g/mol
LogP3.99
Rot. Bonds14

About 2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide

2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide (PubChem CID 11478504) has the molecular formula C31H34N4O6 and a molecular weight of 558.64 g/mol. Its IUPAC name is 2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
PubChem CID11478504
Molecular FormulaC31H34N4O6
Molecular Weight558.64 g/mol
Exact Mass558.25
IUPAC Name2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
SMILESCOc1cc(-c2nc(N[C@H](CO)Cc3ccccc3)ncc2C(=O)NCCOc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C31H34N4O6/c1-38-26-17-22(18-27(39-2)29(26)40-3)28-25(30(37)32-14-15-41-24-12-8-5-9-13-24)19-33-31(35-28)34-23(20-36)16-21-10-6-4-7-11-21/h4-13,17-19,23,36H,14-16,20H2,1-3H3,(H,32,37)(H,33,34,35)/t23-/m0/s1
InChIKeyXYWFFBKDRAMPBZ-QHCPKHFHSA-N
XLogP3.99
TPSA124.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.64
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide (CID 11478504) is 2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide is COc1cc(-c2nc(N[C@H](CO)Cc3ccccc3)ncc2C(=O)NCCOc2ccccc2)cc(OC)c1OC.
What is the InChIKey of 2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide?
The InChIKey is XYWFFBKDRAMPBZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H34N4O6/c1-38-26-17-22(18-27(39-2)29(26)40-3)28-25(30(37)32-14-15-41-24-12-8-5-9-13-24)19-33-31(35-28)34-23(20-36)16-21-10-6-4-7-11-21/h4-13,17-19,23,36H,14-16,20H2,1-3H3,(H,32,37)(H,33,34,35)/t23-/m0/s1.
What are the key properties of 2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide?
2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide has a molecular weight of 558.64 g/mol, XLogP of 3.99, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 11478504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).