4-(4-phenoxyphenoxy)-2-(1-prop-2-enoylpyrrolidin-3-yl)pyrimidine-5-carboxamide

C24H22N4O4 — CID 118038190

IUPAC4-(4-phenoxyphenoxy)-2-(1-prop-2-enoylpyrrolidin-3-yl)pyrimidine-5-carboxamide
SMILESC=CC(=O)N1CCC(c2ncc(C(N)=O)c(Oc3ccc(Oc4ccccc4)cc3)n2)C1
InChIInChI=1S/C24H22N4O4/c1-2-21(29)28-13-12-16(15-28)23-26-14-20(22(25)30)24(27-23)32-19-10-8-18(9-11-19)31-17-6-4-3-5-7-17/h2-11,14,16H,1,12-13,15H2,(H2,25,30)
InChIKeyTWADDVRTGCFMPL-UHFFFAOYSA-N
MW430.46 g/mol
LogP3.66
Rot. Bonds7

About 4-(4-phenoxyphenoxy)-2-(1-prop-2-enoylpyrrolidin-3-yl)pyrimidine-5-carboxamide

4-(4-phenoxyphenoxy)-2-(1-prop-2-enoylpyrrolidin-3-yl)pyrimidine-5-carboxamide (PubChem CID 118038190) has the molecular formula C24H22N4O4 and a molecular weight of 430.46 g/mol. Its IUPAC name is 4-(4-phenoxyphenoxy)-2-(1-prop-2-enoylpyrrolidin-3-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(4-phenoxyphenoxy)-2-(1-prop-2-enoylpyrrolidin-3-yl)pyrimidine-5-carboxamide
PubChem CID118038190
Molecular FormulaC24H22N4O4
Molecular Weight430.46 g/mol
Exact Mass430.16
IUPAC Name4-(4-phenoxyphenoxy)-2-(1-prop-2-enoylpyrrolidin-3-yl)pyrimidine-5-carboxamide
SMILESC=CC(=O)N1CCC(c2ncc(C(N)=O)c(Oc3ccc(Oc4ccccc4)cc3)n2)C1
InChIInChI=1S/C24H22N4O4/c1-2-21(29)28-13-12-16(15-28)23-26-14-20(22(25)30)24(27-23)32-19-10-8-18(9-11-19)31-17-6-4-3-5-7-17/h2-11,14,16H,1,12-13,15H2,(H2,25,30)
InChIKeyTWADDVRTGCFMPL-UHFFFAOYSA-N
XLogP3.66
TPSA107.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[5-[amino(hydroxy)methyl]-4-(4-phenoxyphenoxy)pyrimidin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 123985802
2-[4-(4-methylphenoxy)phenoxy]-6-(1-prop-2-enoylpyrrolidin-3-yl)pyridine-3-carboxamide
CID 118038357
2-(4-phenoxyphenoxy)-5-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]pyridine-3-carboxamide
CID 146929608
2-(4-phenoxyphenoxy)-6-[(1S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]pyridine-3-carboxamide
CID 138722523
6-(3-methoxy-1-prop-2-enoylpiperidin-4-yl)-2-(4-phenoxyphenyl)pyridine-3-carboxamide
CID 170639729
5-[(1-but-2-enoylpyrrolidin-3-yl)amino]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide
CID 123730016
1-[3-[2-amino-6-(4-phenoxyphenyl)quinazolin-8-yl]piperidin-1-yl]prop-2-en-1-one
CID 134265287
1-[3-[5-amino-4-methanimidoyl-6-(4-phenoxyphenyl)-2-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 130294679
1-[3-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 90646060
2-(4-phenoxyphenoxy)-5-[(3R)-1-propanoylpiperidin-3-yl]pyridine-3-carboxamide
CID 156613436
1-[(2R)-2-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxymethyl]morpholin-4-yl]prop-2-en-1-one
CID 89266837
2-(4-phenoxyphenyl)-8-(1-prop-2-enoylazetidin-3-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide
CID 167595271

Frequently Asked Questions

What is the IUPAC name of 4-(4-phenoxyphenoxy)-2-(1-prop-2-enoylpyrrolidin-3-yl)pyrimidine-5-carboxamide?
The IUPAC name of 4-(4-phenoxyphenoxy)-2-(1-prop-2-enoylpyrrolidin-3-yl)pyrimidine-5-carboxamide (CID 118038190) is 4-(4-phenoxyphenoxy)-2-(1-prop-2-enoylpyrrolidin-3-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(4-phenoxyphenoxy)-2-(1-prop-2-enoylpyrrolidin-3-yl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-(4-phenoxyphenoxy)-2-(1-prop-2-enoylpyrrolidin-3-yl)pyrimidine-5-carboxamide is C=CC(=O)N1CCC(c2ncc(C(N)=O)c(Oc3ccc(Oc4ccccc4)cc3)n2)C1.
What is the InChIKey of 4-(4-phenoxyphenoxy)-2-(1-prop-2-enoylpyrrolidin-3-yl)pyrimidine-5-carboxamide?
The InChIKey is TWADDVRTGCFMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4/c1-2-21(29)28-13-12-16(15-28)23-26-14-20(22(25)30)24(27-23)32-19-10-8-18(9-11-19)31-17-6-4-3-5-7-17/h2-11,14,16H,1,12-13,15H2,(H2,25,30).
What are the key properties of 4-(4-phenoxyphenoxy)-2-(1-prop-2-enoylpyrrolidin-3-yl)pyrimidine-5-carboxamide?
4-(4-phenoxyphenoxy)-2-(1-prop-2-enoylpyrrolidin-3-yl)pyrimidine-5-carboxamide has a molecular weight of 430.46 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenoxyphenoxy)-2-(1-prop-2-enoylpyrrolidin-3-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 118038190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).