2-[(3S,4R)-3-[[4-(2-isocyanoethoxy)phenyl]methyl]-4-methylpyrrolidin-1-yl]-4-methylpyrimidine

C20H24N4O — CID 58977552

IUPAC2-[(3S,4R)-3-[[4-(2-isocyanoethoxy)phenyl]methyl]-4-methylpyrrolidin-1-yl]-4-methylpyrimidine
SMILES[C-]#[N+]CCOc1ccc(C[C@@H]2CN(c3nccc(C)n3)C[C@@H]2C)cc1
InChIInChI=1S/C20H24N4O/c1-15-13-24(20-22-9-8-16(2)23-20)14-18(15)12-17-4-6-19(7-5-17)25-11-10-21-3/h4-9,15,18H,10-14H2,1-2H3/t15-,18+/m0/s1
InChIKeyVNWYXRZPCZQHKT-MAUKXSAKSA-N
MW336.44 g/mol
LogP3.40
Rot. Bonds6

About 2-[(3S,4R)-3-[[4-(2-isocyanoethoxy)phenyl]methyl]-4-methylpyrrolidin-1-yl]-4-methylpyrimidine

2-[(3S,4R)-3-[[4-(2-isocyanoethoxy)phenyl]methyl]-4-methylpyrrolidin-1-yl]-4-methylpyrimidine (PubChem CID 58977552) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-[(3S,4R)-3-[[4-(2-isocyanoethoxy)phenyl]methyl]-4-methylpyrrolidin-1-yl]-4-methylpyrimidine.

Molecular Properties

Compound Name2-[(3S,4R)-3-[[4-(2-isocyanoethoxy)phenyl]methyl]-4-methylpyrrolidin-1-yl]-4-methylpyrimidine
PubChem CID58977552
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC Name2-[(3S,4R)-3-[[4-(2-isocyanoethoxy)phenyl]methyl]-4-methylpyrrolidin-1-yl]-4-methylpyrimidine
SMILES[C-]#[N+]CCOc1ccc(C[C@@H]2CN(c3nccc(C)n3)C[C@@H]2C)cc1
InChIInChI=1S/C20H24N4O/c1-15-13-24(20-22-9-8-16(2)23-20)14-18(15)12-17-4-6-19(7-5-17)25-11-10-21-3/h4-9,15,18H,10-14H2,1-2H3/t15-,18+/m0/s1
InChIKeyVNWYXRZPCZQHKT-MAUKXSAKSA-N
XLogP3.40
TPSA42.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-1-(4-methylpyrimidin-2-yl)pyrrolidin-3-ol
CID 131025799
(3R,4S)-4-[[4-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-(4-methylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid
CID 58977577
ethyl (3R,4S)-4-[[4-[(2E)-2-amino-2-hydroxyiminoethoxy]phenyl]methyl]-1-(4-methylpyrimidin-2-yl)pyrrolidine-3-carboxylate
CID 91075650
1-(4-methylpyrimidin-2-yl)azetidin-3-ol
CID 63283961
2-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]-4-methylpyrimidine
CID 155800426
4-methyl-2-(3-methylpiperazin-1-yl)pyrimidine;hydrochloride
CID 71639412
N-methyl-1-[1-(4-methylpyrimidin-2-yl)azetidin-3-yl]methanamine
CID 130921522
4-methyl-2-(3-methylpiperidin-1-yl)pyrimidine
CID 89079553
6-[(4-bromophenyl)methyl]-3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptane
CID 172893657
2-(4-methylpyrimidin-2-yl)-6-propoxy-3,4-dihydro-1H-isoquinoline
CID 133394769
(3R,4S)-1-(4-chloro-6-methylpyrimidin-2-yl)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 58977564
2-(bromomethyl)-6-methyl-4-(4-methylpyrimidin-2-yl)morpholine
CID 102937159

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-[[4-(2-isocyanoethoxy)phenyl]methyl]-4-methylpyrrolidin-1-yl]-4-methylpyrimidine?
The IUPAC name of 2-[(3S,4R)-3-[[4-(2-isocyanoethoxy)phenyl]methyl]-4-methylpyrrolidin-1-yl]-4-methylpyrimidine (CID 58977552) is 2-[(3S,4R)-3-[[4-(2-isocyanoethoxy)phenyl]methyl]-4-methylpyrrolidin-1-yl]-4-methylpyrimidine.
What is the SMILES notation for 2-[(3S,4R)-3-[[4-(2-isocyanoethoxy)phenyl]methyl]-4-methylpyrrolidin-1-yl]-4-methylpyrimidine?
The canonical SMILES for 2-[(3S,4R)-3-[[4-(2-isocyanoethoxy)phenyl]methyl]-4-methylpyrrolidin-1-yl]-4-methylpyrimidine is [C-]#[N+]CCOc1ccc(C[C@@H]2CN(c3nccc(C)n3)C[C@@H]2C)cc1.
What is the InChIKey of 2-[(3S,4R)-3-[[4-(2-isocyanoethoxy)phenyl]methyl]-4-methylpyrrolidin-1-yl]-4-methylpyrimidine?
The InChIKey is VNWYXRZPCZQHKT-MAUKXSAKSA-N. The full InChI is InChI=1S/C20H24N4O/c1-15-13-24(20-22-9-8-16(2)23-20)14-18(15)12-17-4-6-19(7-5-17)25-11-10-21-3/h4-9,15,18H,10-14H2,1-2H3/t15-,18+/m0/s1.
What are the key properties of 2-[(3S,4R)-3-[[4-(2-isocyanoethoxy)phenyl]methyl]-4-methylpyrrolidin-1-yl]-4-methylpyrimidine?
2-[(3S,4R)-3-[[4-(2-isocyanoethoxy)phenyl]methyl]-4-methylpyrrolidin-1-yl]-4-methylpyrimidine has a molecular weight of 336.44 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-[[4-(2-isocyanoethoxy)phenyl]methyl]-4-methylpyrrolidin-1-yl]-4-methylpyrimidine is sourced from PubChem (CID 58977552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).