ethyl 2-(3-hydroxypropylamino)-4-methyl-6-phenylpyrimidine-5-carboxylate

C17H21N3O3 — CID 53306075

IUPACethyl 2-(3-hydroxypropylamino)-4-methyl-6-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(NCCCO)nc1-c1ccccc1
InChIInChI=1S/C17H21N3O3/c1-3-23-16(22)14-12(2)19-17(18-10-7-11-21)20-15(14)13-8-5-4-6-9-13/h4-6,8-9,21H,3,7,10-11H2,1-2H3,(H,18,19,20)
InChIKeyWVZXENGHFXAKHT-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.42
Rot. Bonds7

About ethyl 2-(3-hydroxypropylamino)-4-methyl-6-phenylpyrimidine-5-carboxylate

ethyl 2-(3-hydroxypropylamino)-4-methyl-6-phenylpyrimidine-5-carboxylate (PubChem CID 53306075) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is ethyl 2-(3-hydroxypropylamino)-4-methyl-6-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-hydroxypropylamino)-4-methyl-6-phenylpyrimidine-5-carboxylate
PubChem CID53306075
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Nameethyl 2-(3-hydroxypropylamino)-4-methyl-6-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(NCCCO)nc1-c1ccccc1
InChIInChI=1S/C17H21N3O3/c1-3-23-16(22)14-12(2)19-17(18-10-7-11-21)20-15(14)13-8-5-4-6-9-13/h4-6,8-9,21H,3,7,10-11H2,1-2H3,(H,18,19,20)
InChIKeyWVZXENGHFXAKHT-UHFFFAOYSA-N
XLogP2.42
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-hydrazinyl-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 71660499
ethyl 2-ethyl-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 139241104
CID 154709525
CID 154709525
ethyl 6-(butylamino)-2-methyl-4-phenylpyridine-3-carboxylate
CID 71591622
ethyl 2-(diethylamino)-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 134844115
ethyl 2-decyl-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 139241116
ethyl 4-methyl-6-phenyl-2-thiophen-2-ylpyrimidine-5-carboxylate
CID 132554839
ethyl 2-(4-methoxyphenyl)-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 102584507
ethyl 2-(dipyridin-2-ylamino)-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 122401115
methyl 2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 11223865
ethyl 6-methyl-2-oxo-4-phenyl-1H-pyrimidine-5-carboxylate
CID 2763693
5-ethoxycarbonyl-2,4-diethyl-6-phenylpyridine-3-carboxylic acid
CID 10853649

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-hydroxypropylamino)-4-methyl-6-phenylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(3-hydroxypropylamino)-4-methyl-6-phenylpyrimidine-5-carboxylate (CID 53306075) is ethyl 2-(3-hydroxypropylamino)-4-methyl-6-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(3-hydroxypropylamino)-4-methyl-6-phenylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(3-hydroxypropylamino)-4-methyl-6-phenylpyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(NCCCO)nc1-c1ccccc1.
What is the InChIKey of ethyl 2-(3-hydroxypropylamino)-4-methyl-6-phenylpyrimidine-5-carboxylate?
The InChIKey is WVZXENGHFXAKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-3-23-16(22)14-12(2)19-17(18-10-7-11-21)20-15(14)13-8-5-4-6-9-13/h4-6,8-9,21H,3,7,10-11H2,1-2H3,(H,18,19,20).
What are the key properties of ethyl 2-(3-hydroxypropylamino)-4-methyl-6-phenylpyrimidine-5-carboxylate?
ethyl 2-(3-hydroxypropylamino)-4-methyl-6-phenylpyrimidine-5-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-hydroxypropylamino)-4-methyl-6-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 53306075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).