2-[4-(4-fluorophenoxy)phenyl]-6-[(3-morpholin-4-yl-3-oxoprop-1-en-2-yl)amino]pyrimidine-4-carboxamide

C24H22FN5O4 — CID 163698421

IUPAC2-[4-(4-fluorophenoxy)phenyl]-6-[(3-morpholin-4-yl-3-oxoprop-1-en-2-yl)amino]pyrimidine-4-carboxamide
SMILESC=C(Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C(=O)N1CCOCC1
InChIInChI=1S/C24H22FN5O4/c1-15(24(32)30-10-12-33-13-11-30)27-21-14-20(22(26)31)28-23(29-21)16-2-6-18(7-3-16)34-19-8-4-17(25)5-9-19/h2-9,14H,1,10-13H2,(H2,26,31)(H,27,28,29)
InChIKeyJYWQEJWRAJHEHW-UHFFFAOYSA-N
MW463.47 g/mol
LogP2.96
Rot. Bonds7

About 2-[4-(4-fluorophenoxy)phenyl]-6-[(3-morpholin-4-yl-3-oxoprop-1-en-2-yl)amino]pyrimidine-4-carboxamide

2-[4-(4-fluorophenoxy)phenyl]-6-[(3-morpholin-4-yl-3-oxoprop-1-en-2-yl)amino]pyrimidine-4-carboxamide (PubChem CID 163698421) has the molecular formula C24H22FN5O4 and a molecular weight of 463.47 g/mol. Its IUPAC name is 2-[4-(4-fluorophenoxy)phenyl]-6-[(3-morpholin-4-yl-3-oxoprop-1-en-2-yl)amino]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[4-(4-fluorophenoxy)phenyl]-6-[(3-morpholin-4-yl-3-oxoprop-1-en-2-yl)amino]pyrimidine-4-carboxamide
PubChem CID163698421
Molecular FormulaC24H22FN5O4
Molecular Weight463.47 g/mol
Exact Mass463.17
IUPAC Name2-[4-(4-fluorophenoxy)phenyl]-6-[(3-morpholin-4-yl-3-oxoprop-1-en-2-yl)amino]pyrimidine-4-carboxamide
SMILESC=C(Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C(=O)N1CCOCC1
InChIInChI=1S/C24H22FN5O4/c1-15(24(32)30-10-12-33-13-11-30)27-21-14-20(22(26)31)28-23(29-21)16-2-6-18(7-3-16)34-19-8-4-17(25)5-9-19/h2-9,14H,1,10-13H2,(H2,26,31)(H,27,28,29)
InChIKeyJYWQEJWRAJHEHW-UHFFFAOYSA-N
XLogP2.96
TPSA119.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.47
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-[(2-amino-2-oxoethyl)amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
CID 71283530
methyl 2-[[6-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanoate
CID 71283438
2-[4-(4-fluorophenoxy)phenyl]-6-(propylamino)pyrimidine-4-carboxamide
CID 130181617
6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
CID 71283242
2-[4-(4-fluorophenoxy)phenyl]-6-(6-oxa-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidine-4-carboxamide
CID 89422459
2-[4-(4-fluorophenoxy)phenyl]-6-[(1-methoxy-1-oxopropan-2-yl)amino]pyrimidine-4-carboxylic acid
CID 71283696
2-[4-(4-fluorophenoxy)phenyl]-6-(3-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 134478391
tert-butyl N-[3-amino-2-[[6-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]-3-oxopropyl]carbamate
CID 71290097
6-[(1R)-1,2-dihydroxyethyl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
CID 71571985
methyl 2-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]pyrimidine-4-carboxylate
CID 71283656
1-[6-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]-3,7a-dihydro-2H-indole-3a-carboxamide
CID 71290086
6-[4-tert-butyl-2-(hydroxymethyl)piperazin-1-yl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
CID 71283733

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenoxy)phenyl]-6-[(3-morpholin-4-yl-3-oxoprop-1-en-2-yl)amino]pyrimidine-4-carboxamide?
The IUPAC name of 2-[4-(4-fluorophenoxy)phenyl]-6-[(3-morpholin-4-yl-3-oxoprop-1-en-2-yl)amino]pyrimidine-4-carboxamide (CID 163698421) is 2-[4-(4-fluorophenoxy)phenyl]-6-[(3-morpholin-4-yl-3-oxoprop-1-en-2-yl)amino]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[4-(4-fluorophenoxy)phenyl]-6-[(3-morpholin-4-yl-3-oxoprop-1-en-2-yl)amino]pyrimidine-4-carboxamide?
The canonical SMILES for 2-[4-(4-fluorophenoxy)phenyl]-6-[(3-morpholin-4-yl-3-oxoprop-1-en-2-yl)amino]pyrimidine-4-carboxamide is C=C(Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C(=O)N1CCOCC1.
What is the InChIKey of 2-[4-(4-fluorophenoxy)phenyl]-6-[(3-morpholin-4-yl-3-oxoprop-1-en-2-yl)amino]pyrimidine-4-carboxamide?
The InChIKey is JYWQEJWRAJHEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O4/c1-15(24(32)30-10-12-33-13-11-30)27-21-14-20(22(26)31)28-23(29-21)16-2-6-18(7-3-16)34-19-8-4-17(25)5-9-19/h2-9,14H,1,10-13H2,(H2,26,31)(H,27,28,29).
What are the key properties of 2-[4-(4-fluorophenoxy)phenyl]-6-[(3-morpholin-4-yl-3-oxoprop-1-en-2-yl)amino]pyrimidine-4-carboxamide?
2-[4-(4-fluorophenoxy)phenyl]-6-[(3-morpholin-4-yl-3-oxoprop-1-en-2-yl)amino]pyrimidine-4-carboxamide has a molecular weight of 463.47 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenoxy)phenyl]-6-[(3-morpholin-4-yl-3-oxoprop-1-en-2-yl)amino]pyrimidine-4-carboxamide is sourced from PubChem (CID 163698421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).