ethyl 4-(3,4-dihydro-2H-chromen-4-ylamino)-2-phenylpyrimidine-5-carboxylate

C22H21N3O3 — CID 108774226

IUPACethyl 4-(3,4-dihydro-2H-chromen-4-ylamino)-2-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccccc2)nc1NC1CCOc2ccccc21
InChIInChI=1S/C22H21N3O3/c1-2-27-22(26)17-14-23-20(15-8-4-3-5-9-15)25-21(17)24-18-12-13-28-19-11-7-6-10-16(18)19/h3-11,14,18H,2,12-13H2,1H3,(H,23,24,25)
InChIKeyMDOUEUXNAGWZDC-UHFFFAOYSA-N
MW375.43 g/mol
LogP4.26
Rot. Bonds5

About ethyl 4-(3,4-dihydro-2H-chromen-4-ylamino)-2-phenylpyrimidine-5-carboxylate

ethyl 4-(3,4-dihydro-2H-chromen-4-ylamino)-2-phenylpyrimidine-5-carboxylate (PubChem CID 108774226) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is ethyl 4-(3,4-dihydro-2H-chromen-4-ylamino)-2-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,4-dihydro-2H-chromen-4-ylamino)-2-phenylpyrimidine-5-carboxylate
PubChem CID108774226
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Nameethyl 4-(3,4-dihydro-2H-chromen-4-ylamino)-2-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccccc2)nc1NC1CCOc2ccccc21
InChIInChI=1S/C22H21N3O3/c1-2-27-22(26)17-14-23-20(15-8-4-3-5-9-15)25-21(17)24-18-12-13-28-19-11-7-6-10-16(18)19/h3-11,14,18H,2,12-13H2,1H3,(H,23,24,25)
InChIKeyMDOUEUXNAGWZDC-UHFFFAOYSA-N
XLogP4.26
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-(2-aminoanilino)-2-phenylpyrimidine-5-carboxylate
CID 20554387
ethyl 4-(4-methoxyanilino)-2-phenylpyrimidine-5-carboxylate
CID 756815
ethyl 4-(2,5-dihydropyrrol-1-yl)-2-phenylpyrimidine-5-carboxylate
CID 59517593
ethyl 4-[3-(3,4-dihydro-2H-chromen-4-ylamino)quinoxalin-2-yl]piperazine-1-carboxylate
CID 108774216
2-N-(3,4-dihydro-2H-chromen-4-yl)-6-ethoxypyridine-2,5-diamine
CID 62365052
ethyl 2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoacetate
CID 62365066
5-chloro-6-(3,4-dihydro-2H-chromen-4-ylamino)pyridine-3-carboxylic acid
CID 62366449
ethyl 2-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 3522145
N-(3,4-dihydro-2H-chromen-4-yl)-6-ethoxy-2-methylpyrimidin-4-amine
CID 66326094
ethyl 2-phenyl-4-thiomorpholin-4-ylpyrimidine-5-carboxylate
CID 1474606
ethyl 4-(benzylamino)-2-pyridin-3-ylpyrimidine-5-carboxylate
CID 59517703
4-N-(3,4-dihydro-2H-chromen-4-yl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
CID 80801156

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,4-dihydro-2H-chromen-4-ylamino)-2-phenylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(3,4-dihydro-2H-chromen-4-ylamino)-2-phenylpyrimidine-5-carboxylate (CID 108774226) is ethyl 4-(3,4-dihydro-2H-chromen-4-ylamino)-2-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(3,4-dihydro-2H-chromen-4-ylamino)-2-phenylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(3,4-dihydro-2H-chromen-4-ylamino)-2-phenylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2ccccc2)nc1NC1CCOc2ccccc21.
What is the InChIKey of ethyl 4-(3,4-dihydro-2H-chromen-4-ylamino)-2-phenylpyrimidine-5-carboxylate?
The InChIKey is MDOUEUXNAGWZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-2-27-22(26)17-14-23-20(15-8-4-3-5-9-15)25-21(17)24-18-12-13-28-19-11-7-6-10-16(18)19/h3-11,14,18H,2,12-13H2,1H3,(H,23,24,25).
What are the key properties of ethyl 4-(3,4-dihydro-2H-chromen-4-ylamino)-2-phenylpyrimidine-5-carboxylate?
ethyl 4-(3,4-dihydro-2H-chromen-4-ylamino)-2-phenylpyrimidine-5-carboxylate has a molecular weight of 375.43 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4-dihydro-2H-chromen-4-ylamino)-2-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 108774226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).