N-[(2S)-butan-2-yl]-3-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide

C22H27N5O2 — CID 92736795

IUPACN-[(2S)-butan-2-yl]-3-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
SMILESC=CCn1c(C)c(CCC(=O)N[C@@H](C)CC)c(=O)n2nc(-c3ccccc3)nc12
InChIInChI=1S/C22H27N5O2/c1-5-14-26-16(4)18(12-13-19(28)23-15(3)6-2)21(29)27-22(26)24-20(25-27)17-10-8-7-9-11-17/h5,7-11,15H,1,6,12-14H2,2-4H3,(H,23,28)/t15-/m0/s1
InChIKeyKKLMNBXDQLDSRJ-HNNXBMFYSA-N
MW393.49 g/mol
LogP2.90
Rot. Bonds8

About N-[(2S)-butan-2-yl]-3-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide

N-[(2S)-butan-2-yl]-3-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide (PubChem CID 92736795) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-3-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-3-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
PubChem CID92736795
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC NameN-[(2S)-butan-2-yl]-3-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
SMILESC=CCn1c(C)c(CCC(=O)N[C@@H](C)CC)c(=O)n2nc(-c3ccccc3)nc12
InChIInChI=1S/C22H27N5O2/c1-5-14-26-16(4)18(12-13-19(28)23-15(3)6-2)21(29)27-22(26)24-20(25-27)17-10-8-7-9-11-17/h5,7-11,15H,1,6,12-14H2,2-4H3,(H,23,28)/t15-/m0/s1
InChIKeyKKLMNBXDQLDSRJ-HNNXBMFYSA-N
XLogP2.90
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-3-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?
The IUPAC name of N-[(2S)-butan-2-yl]-3-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide (CID 92736795) is N-[(2S)-butan-2-yl]-3-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-3-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-3-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide is C=CCn1c(C)c(CCC(=O)N[C@@H](C)CC)c(=O)n2nc(-c3ccccc3)nc12.
What is the InChIKey of N-[(2S)-butan-2-yl]-3-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?
The InChIKey is KKLMNBXDQLDSRJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-5-14-26-16(4)18(12-13-19(28)23-15(3)6-2)21(29)27-22(26)24-20(25-27)17-10-8-7-9-11-17/h5,7-11,15H,1,6,12-14H2,2-4H3,(H,23,28)/t15-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-3-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?
N-[(2S)-butan-2-yl]-3-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide has a molecular weight of 393.49 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-3-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide is sourced from PubChem (CID 92736795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).