2-[(1S)-1-[[6-amino-5-(3-hydroxybut-1-ynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one

C24H21ClN6O2 — CID 90232622

IUPAC2-[(1S)-1-[[6-amino-5-(3-hydroxybut-1-ynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
SMILESCC(O)C#Cc1c(N)ncnc1N[C@@H](C)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C24H21ClN6O2/c1-14(32)11-12-17-21(26)27-13-28-22(17)29-15(2)23-30-19-10-6-9-18(25)20(19)24(33)31(23)16-7-4-3-5-8-16/h3-10,13-15,32H,1-2H3,(H3,26,27,28,29)/t14?,15-/m0/s1
InChIKeyGLZTYCNWUIEVIB-LOACHALJSA-N
MW460.93 g/mol
LogP3.32
Rot. Bonds4

About 2-[(1S)-1-[[6-amino-5-(3-hydroxybut-1-ynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one

2-[(1S)-1-[[6-amino-5-(3-hydroxybut-1-ynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one (PubChem CID 90232622) has the molecular formula C24H21ClN6O2 and a molecular weight of 460.93 g/mol. Its IUPAC name is 2-[(1S)-1-[[6-amino-5-(3-hydroxybut-1-ynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[[6-amino-5-(3-hydroxybut-1-ynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
PubChem CID90232622
Molecular FormulaC24H21ClN6O2
Molecular Weight460.93 g/mol
Exact Mass460.14
IUPAC Name2-[(1S)-1-[[6-amino-5-(3-hydroxybut-1-ynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
SMILESCC(O)C#Cc1c(N)ncnc1N[C@@H](C)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C24H21ClN6O2/c1-14(32)11-12-17-21(26)27-13-28-22(17)29-15(2)23-30-19-10-6-9-18(25)20(19)24(33)31(23)16-7-4-3-5-8-16/h3-10,13-15,32H,1-2H3,(H3,26,27,28,29)/t14?,15-/m0/s1
InChIKeyGLZTYCNWUIEVIB-LOACHALJSA-N
XLogP3.32
TPSA118.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.93
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[[6-amino-5-(3-hydroxybut-1-ynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one?
The IUPAC name of 2-[(1S)-1-[[6-amino-5-(3-hydroxybut-1-ynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one (CID 90232622) is 2-[(1S)-1-[[6-amino-5-(3-hydroxybut-1-ynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-[[6-amino-5-(3-hydroxybut-1-ynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-[[6-amino-5-(3-hydroxybut-1-ynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one is CC(O)C#Cc1c(N)ncnc1N[C@@H](C)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-[(1S)-1-[[6-amino-5-(3-hydroxybut-1-ynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one?
The InChIKey is GLZTYCNWUIEVIB-LOACHALJSA-N. The full InChI is InChI=1S/C24H21ClN6O2/c1-14(32)11-12-17-21(26)27-13-28-22(17)29-15(2)23-30-19-10-6-9-18(25)20(19)24(33)31(23)16-7-4-3-5-8-16/h3-10,13-15,32H,1-2H3,(H3,26,27,28,29)/t14?,15-/m0/s1.
What are the key properties of 2-[(1S)-1-[[6-amino-5-(3-hydroxybut-1-ynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one?
2-[(1S)-1-[[6-amino-5-(3-hydroxybut-1-ynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one has a molecular weight of 460.93 g/mol, XLogP of 3.32, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[[6-amino-5-(3-hydroxybut-1-ynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one is sourced from PubChem (CID 90232622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).