(7S)-7-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]acetyl]-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-5-one

C27H27N3O2 — CID 118715875

IUPAC(7S)-7-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]acetyl]-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-5-one
SMILESCCCCCc1ccc(C#Cc2ccc(CC(=O)[C@@H]3Cc4cncn4C(=O)N3)cc2)cc1
InChIInChI=1S/C27H27N3O2/c1-2-3-4-5-20-6-8-21(9-7-20)10-11-22-12-14-23(15-13-22)16-26(31)25-17-24-18-28-19-30(24)27(32)29-25/h6-9,12-15,18-19,25H,2-5,16-17H2,1H3,(H,29,32)/t25-/m0/s1
InChIKeyIGAPGBIRDJDHRP-VWLOTQADSA-N
MW425.53 g/mol
LogP4.31
Rot. Bonds7

About (7S)-7-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]acetyl]-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-5-one

(7S)-7-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]acetyl]-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-5-one (PubChem CID 118715875) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is (7S)-7-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]acetyl]-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-5-one.

Molecular Properties

Compound Name(7S)-7-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]acetyl]-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-5-one
PubChem CID118715875
Molecular FormulaC27H27N3O2
Molecular Weight425.53 g/mol
Exact Mass425.21
IUPAC Name(7S)-7-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]acetyl]-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-5-one
SMILESCCCCCc1ccc(C#Cc2ccc(CC(=O)[C@@H]3Cc4cncn4C(=O)N3)cc2)cc1
InChIInChI=1S/C27H27N3O2/c1-2-3-4-5-20-6-8-21(9-7-20)10-11-22-12-14-23(15-13-22)16-26(31)25-17-24-18-28-19-30(24)27(32)29-25/h6-9,12-15,18-19,25H,2-5,16-17H2,1H3,(H,29,32)/t25-/m0/s1
InChIKeyIGAPGBIRDJDHRP-VWLOTQADSA-N
XLogP4.31
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]acetyl]-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-5-one?
The IUPAC name of (7S)-7-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]acetyl]-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-5-one (CID 118715875) is (7S)-7-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]acetyl]-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-5-one.
What is the SMILES notation for (7S)-7-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]acetyl]-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-5-one?
The canonical SMILES for (7S)-7-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]acetyl]-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-5-one is CCCCCc1ccc(C#Cc2ccc(CC(=O)[C@@H]3Cc4cncn4C(=O)N3)cc2)cc1.
What is the InChIKey of (7S)-7-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]acetyl]-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-5-one?
The InChIKey is IGAPGBIRDJDHRP-VWLOTQADSA-N. The full InChI is InChI=1S/C27H27N3O2/c1-2-3-4-5-20-6-8-21(9-7-20)10-11-22-12-14-23(15-13-22)16-26(31)25-17-24-18-28-19-30(24)27(32)29-25/h6-9,12-15,18-19,25H,2-5,16-17H2,1H3,(H,29,32)/t25-/m0/s1.
What are the key properties of (7S)-7-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]acetyl]-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-5-one?
(7S)-7-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]acetyl]-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-5-one has a molecular weight of 425.53 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]acetyl]-7,8-dihydro-6H-imidazo[1,5-c]pyrimidin-5-one is sourced from PubChem (CID 118715875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).