(6S)-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide

About (6S)-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide

(6S)-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide (PubChem CID 139318199) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is (6S)-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name	(6S)-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
PubChem CID	139318199
Molecular Formula	C24H26N4O3
Molecular Weight	418.50 g/mol
Exact Mass	418.20
IUPAC Name	(6S)-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
SMILES	O=C(Nc1ccc(CCNC[C@H](O)c2ccccc2)cc1)[C@@H]1CCc2nccc(=O)n21
InChI	InChI=1S/C24H26N4O3/c29-21(18-4-2-1-3-5-18)16-25-14-12-17-6-8-19(9-7-17)27-24(31)20-10-11-22-26-15-13-23(30)28(20)22/h1-9,13,15,20-21,25,29H,10-12,14,16H2,(H,27,31)/t20-,21-/m0/s1
InChIKey	ACSGGGNUUCNYKY-SFTDATJTSA-N
XLogP	2.23
TPSA	96.25 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.50
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (6S)-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (6S)-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide (CID 139318199) is (6S)-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (6S)-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (6S)-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide is O=C(Nc1ccc(CCNC[C@H](O)c2ccccc2)cc1)[C@@H]1CCc2nccc(=O)n21.

What is the InChIKey of (6S)-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide?

The InChIKey is ACSGGGNUUCNYKY-SFTDATJTSA-N. The full InChI is InChI=1S/C24H26N4O3/c29-21(18-4-2-1-3-5-18)16-25-14-12-17-6-8-19(9-7-17)27-24(31)20-10-11-22-26-15-13-23(30)28(20)22/h1-9,13,15,20-21,25,29H,10-12,14,16H2,(H,27,31)/t20-,21-/m0/s1.

What are the key properties of (6S)-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide?

(6S)-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide has a molecular weight of 418.50 g/mol, XLogP of 2.23, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 139318199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).