5-ethoxy-6-morpholin-4-yl-2-[4-(propan-2-ylcarbamoylamino)phenyl]pyrimidine-4-carboxylic acid

C21H27N5O5 — CID 122614590

IUPAC5-ethoxy-6-morpholin-4-yl-2-[4-(propan-2-ylcarbamoylamino)phenyl]pyrimidine-4-carboxylic acid
SMILESCCOc1c(C(=O)O)nc(-c2ccc(NC(=O)NC(C)C)cc2)nc1N1CCOCC1
InChIInChI=1S/C21H27N5O5/c1-4-31-17-16(20(27)28)24-18(25-19(17)26-9-11-30-12-10-26)14-5-7-15(8-6-14)23-21(29)22-13(2)3/h5-8,13H,4,9-12H2,1-3H3,(H,27,28)(H2,22,23,29)
InChIKeyQTBXQGGTJNERJP-UHFFFAOYSA-N
MW429.48 g/mol
LogP2.61
Rot. Bonds7

About 5-ethoxy-6-morpholin-4-yl-2-[4-(propan-2-ylcarbamoylamino)phenyl]pyrimidine-4-carboxylic acid

5-ethoxy-6-morpholin-4-yl-2-[4-(propan-2-ylcarbamoylamino)phenyl]pyrimidine-4-carboxylic acid (PubChem CID 122614590) has the molecular formula C21H27N5O5 and a molecular weight of 429.48 g/mol. Its IUPAC name is 5-ethoxy-6-morpholin-4-yl-2-[4-(propan-2-ylcarbamoylamino)phenyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-ethoxy-6-morpholin-4-yl-2-[4-(propan-2-ylcarbamoylamino)phenyl]pyrimidine-4-carboxylic acid
PubChem CID122614590
Molecular FormulaC21H27N5O5
Molecular Weight429.48 g/mol
Exact Mass429.20
IUPAC Name5-ethoxy-6-morpholin-4-yl-2-[4-(propan-2-ylcarbamoylamino)phenyl]pyrimidine-4-carboxylic acid
SMILESCCOc1c(C(=O)O)nc(-c2ccc(NC(=O)NC(C)C)cc2)nc1N1CCOCC1
InChIInChI=1S/C21H27N5O5/c1-4-31-17-16(20(27)28)24-18(25-19(17)26-9-11-30-12-10-26)14-5-7-15(8-6-14)23-21(29)22-13(2)3/h5-8,13H,4,9-12H2,1-3H3,(H,27,28)(H2,22,23,29)
InChIKeyQTBXQGGTJNERJP-UHFFFAOYSA-N
XLogP2.61
TPSA125.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-ethoxy-2-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-6-morpholin-4-ylpyrimidine-4-carboxylate
CID 70975255
ethyl 5-ethoxy-6-morpholin-4-yl-2-[4-[(4-sulfamoylphenyl)carbamoylamino]phenyl]pyrimidine-4-carboxylate
CID 67298185
phenyl N-[4-[5-ethoxy-4-(morpholine-4-carbonyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]carbamate
CID 67297392
ethyl 5-ethoxy-2-[4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]carbamoylamino]phenyl]-6-morpholin-4-ylpyrimidine-4-carboxylate
CID 67295483
1-(4-morpholin-4-ylphenyl)-3-propan-2-ylurea
CID 47173524
1-[4-(6,6-dimethyl-4-morpholin-4-yl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl)phenyl]-3-propan-2-ylurea
CID 57387417
1-ethyl-3-[4-(4-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-2-yl)phenyl]urea
CID 91294724
[2-(4-aminophenyl)-5-ethoxy-6-morpholin-4-ylpyrimidin-4-yl]methanol
CID 67297519
ethyl 2-(3,5-difluorophenyl)-5-ethoxy-6-morpholin-4-ylpyrimidine-4-carboxylate
CID 67295376
1-[(2S)-1-hydroxypropan-2-yl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea
CID 145420462
1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-ethylurea
CID 44514481
N-(4-ethoxyphenyl)-3-morpholin-4-ylquinoxaline-2-carboxamide
CID 39886408

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-6-morpholin-4-yl-2-[4-(propan-2-ylcarbamoylamino)phenyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 5-ethoxy-6-morpholin-4-yl-2-[4-(propan-2-ylcarbamoylamino)phenyl]pyrimidine-4-carboxylic acid (CID 122614590) is 5-ethoxy-6-morpholin-4-yl-2-[4-(propan-2-ylcarbamoylamino)phenyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-ethoxy-6-morpholin-4-yl-2-[4-(propan-2-ylcarbamoylamino)phenyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-ethoxy-6-morpholin-4-yl-2-[4-(propan-2-ylcarbamoylamino)phenyl]pyrimidine-4-carboxylic acid is CCOc1c(C(=O)O)nc(-c2ccc(NC(=O)NC(C)C)cc2)nc1N1CCOCC1.
What is the InChIKey of 5-ethoxy-6-morpholin-4-yl-2-[4-(propan-2-ylcarbamoylamino)phenyl]pyrimidine-4-carboxylic acid?
The InChIKey is QTBXQGGTJNERJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O5/c1-4-31-17-16(20(27)28)24-18(25-19(17)26-9-11-30-12-10-26)14-5-7-15(8-6-14)23-21(29)22-13(2)3/h5-8,13H,4,9-12H2,1-3H3,(H,27,28)(H2,22,23,29).
What are the key properties of 5-ethoxy-6-morpholin-4-yl-2-[4-(propan-2-ylcarbamoylamino)phenyl]pyrimidine-4-carboxylic acid?
5-ethoxy-6-morpholin-4-yl-2-[4-(propan-2-ylcarbamoylamino)phenyl]pyrimidine-4-carboxylic acid has a molecular weight of 429.48 g/mol, XLogP of 2.61, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-6-morpholin-4-yl-2-[4-(propan-2-ylcarbamoylamino)phenyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 122614590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).