N-[(1S)-1-[4-[2-[2-(cyclopropylmethyl)pyrimidin-5-yl]ethynyl]phenyl]ethyl]acetamide

C20H21N3O — CID 162016935

IUPACN-[(1S)-1-[4-[2-[2-(cyclopropylmethyl)pyrimidin-5-yl]ethynyl]phenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(C#Cc2cnc(CC3CC3)nc2)cc1
InChIInChI=1S/C20H21N3O/c1-14(23-15(2)24)19-9-7-16(8-10-19)3-6-18-12-21-20(22-13-18)11-17-4-5-17/h7-10,12-14,17H,4-5,11H2,1-2H3,(H,23,24)/t14-/m0/s1
InChIKeyYUFPHPDUNPJJNZ-AWEZNQCLSA-N
MW319.41 g/mol
LogP3.03
Rot. Bonds4

About N-[(1S)-1-[4-[2-[2-(cyclopropylmethyl)pyrimidin-5-yl]ethynyl]phenyl]ethyl]acetamide

N-[(1S)-1-[4-[2-[2-(cyclopropylmethyl)pyrimidin-5-yl]ethynyl]phenyl]ethyl]acetamide (PubChem CID 162016935) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is N-[(1S)-1-[4-[2-[2-(cyclopropylmethyl)pyrimidin-5-yl]ethynyl]phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[2-[2-(cyclopropylmethyl)pyrimidin-5-yl]ethynyl]phenyl]ethyl]acetamide
PubChem CID162016935
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC NameN-[(1S)-1-[4-[2-[2-(cyclopropylmethyl)pyrimidin-5-yl]ethynyl]phenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(C#Cc2cnc(CC3CC3)nc2)cc1
InChIInChI=1S/C20H21N3O/c1-14(23-15(2)24)19-9-7-16(8-10-19)3-6-18-12-21-20(22-13-18)11-17-4-5-17/h7-10,12-14,17H,4-5,11H2,1-2H3,(H,23,24)/t14-/m0/s1
InChIKeyYUFPHPDUNPJJNZ-AWEZNQCLSA-N
XLogP3.03
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[4-[2-(6-ethoxypyrimidin-4-yl)ethynyl]phenyl]ethyl]acetamide
CID 66634854
N-[(1S)-1-(6-methyl-3-pyridinyl)ethyl]acetamide
CID 100987523
N-[(1S)-1-(4-ethynylphenyl)ethyl]cyclopropanecarboxamide
CID 87085186
2-cyclopropyl-N-[1-[4-(4-hydroxybut-1-ynyl)phenyl]ethyl]propanamide
CID 83150092
N-[1-[4-(3-aminoprop-1-ynyl)phenyl]ethyl]-2-cyclobutylacetamide
CID 103165283
N-[1-[4-[2-[2-(2-methoxyethoxy)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide
CID 90429585
N-[1-[4-[4-[[2-[(2-cyanocyclopropyl)methoxy]-4-pyridinyl]methyl]cyclohexyl]oxyphenyl]ethyl]acetamide
CID 123559820
N-[1-(4-cyanophenyl)ethyl]-2-methylpiperidine-1-carboxamide
CID 47254048
N-[1-[4-[2-(6-methoxy-3-pyridinyl)ethynyl]phenyl]propan-2-yl]acetamide
CID 66634983
4-[(1R)-1-acetamidoethyl]benzamide
CID 175730971
N-[(1S)-1-[4-(cyclopropylmethoxy)phenyl]ethyl]-2-[(5-methyl-2-oxo-1H-pyrimidin-6-yl)sulfanyl]acetamide
CID 171646665
methyl 7-[[4-[(1S)-1-acetamidoethyl]phenyl]methyl]-5,6,7,8,9,10-hexahydrobenzo[8]annulene-1-carboxylate
CID 145042939

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[2-[2-(cyclopropylmethyl)pyrimidin-5-yl]ethynyl]phenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[2-[2-(cyclopropylmethyl)pyrimidin-5-yl]ethynyl]phenyl]ethyl]acetamide (CID 162016935) is N-[(1S)-1-[4-[2-[2-(cyclopropylmethyl)pyrimidin-5-yl]ethynyl]phenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[2-[2-(cyclopropylmethyl)pyrimidin-5-yl]ethynyl]phenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[2-[2-(cyclopropylmethyl)pyrimidin-5-yl]ethynyl]phenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(C#Cc2cnc(CC3CC3)nc2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[2-[2-(cyclopropylmethyl)pyrimidin-5-yl]ethynyl]phenyl]ethyl]acetamide?
The InChIKey is YUFPHPDUNPJJNZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21N3O/c1-14(23-15(2)24)19-9-7-16(8-10-19)3-6-18-12-21-20(22-13-18)11-17-4-5-17/h7-10,12-14,17H,4-5,11H2,1-2H3,(H,23,24)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-[4-[2-[2-(cyclopropylmethyl)pyrimidin-5-yl]ethynyl]phenyl]ethyl]acetamide?
N-[(1S)-1-[4-[2-[2-(cyclopropylmethyl)pyrimidin-5-yl]ethynyl]phenyl]ethyl]acetamide has a molecular weight of 319.41 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[2-[2-(cyclopropylmethyl)pyrimidin-5-yl]ethynyl]phenyl]ethyl]acetamide is sourced from PubChem (CID 162016935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).