1-[3-[5-[amino(hydroxy)methyl]-4-(4-phenoxyphenoxy)pyrimidin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one

C24H24N4O4 — CID 123985802

IUPAC1-[3-[5-[amino(hydroxy)methyl]-4-(4-phenoxyphenoxy)pyrimidin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2ncc(C(N)O)c(Oc3ccc(Oc4ccccc4)cc3)n2)C1
InChIInChI=1S/C24H24N4O4/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/h2-11,14,16,22,30H,1,12-13,15,25H2
InChIKeyBDNRXZFGDUOSPI-UHFFFAOYSA-N
MW432.48 g/mol
LogP3.51
Rot. Bonds7

About 1-[3-[5-[amino(hydroxy)methyl]-4-(4-phenoxyphenoxy)pyrimidin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[5-[amino(hydroxy)methyl]-4-(4-phenoxyphenoxy)pyrimidin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 123985802) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is 1-[3-[5-[amino(hydroxy)methyl]-4-(4-phenoxyphenoxy)pyrimidin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[5-[amino(hydroxy)methyl]-4-(4-phenoxyphenoxy)pyrimidin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID123985802
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Name1-[3-[5-[amino(hydroxy)methyl]-4-(4-phenoxyphenoxy)pyrimidin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2ncc(C(N)O)c(Oc3ccc(Oc4ccccc4)cc3)n2)C1
InChIInChI=1S/C24H24N4O4/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/h2-11,14,16,22,30H,1,12-13,15,25H2
InChIKeyBDNRXZFGDUOSPI-UHFFFAOYSA-N
XLogP3.51
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-phenoxyphenoxy)-2-(1-prop-2-enoylpyrrolidin-3-yl)pyrimidine-5-carboxamide
CID 118038190
2-(4-phenoxyphenoxy)-5-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]pyridine-3-carboxamide
CID 146929608
1-[3-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 90646060
1-[3-[2-amino-6-(4-phenoxyphenyl)quinazolin-8-yl]piperidin-1-yl]prop-2-en-1-one
CID 134265287
2-[4-(4-methylphenoxy)phenoxy]-6-(1-prop-2-enoylpyrrolidin-3-yl)pyridine-3-carboxamide
CID 118038357
1-[3-[5-amino-4-methanimidoyl-6-(4-phenoxyphenyl)-2-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 130294679
1-[4-[5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one
CID 175306660
[[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidin-5-yl]-(4-phenoxyphenyl)methylidene]azanium
CID 143651368
1-[(2R)-2-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxymethyl]morpholin-4-yl]prop-2-en-1-one
CID 89266837
1-[(3R)-3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-7-yl]piperidin-1-yl]prop-2-en-1-one
CID 138674150
1-[3-[4-amino-6-(4-phenoxyphenyl)quinazolin-8-yl]piperidin-1-yl]prop-2-en-1-one
CID 134264899
1-[3-[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 134282907

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[amino(hydroxy)methyl]-4-(4-phenoxyphenoxy)pyrimidin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[5-[amino(hydroxy)methyl]-4-(4-phenoxyphenoxy)pyrimidin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 123985802) is 1-[3-[5-[amino(hydroxy)methyl]-4-(4-phenoxyphenoxy)pyrimidin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[5-[amino(hydroxy)methyl]-4-(4-phenoxyphenoxy)pyrimidin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[5-[amino(hydroxy)methyl]-4-(4-phenoxyphenoxy)pyrimidin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2ncc(C(N)O)c(Oc3ccc(Oc4ccccc4)cc3)n2)C1.
What is the InChIKey of 1-[3-[5-[amino(hydroxy)methyl]-4-(4-phenoxyphenoxy)pyrimidin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is BDNRXZFGDUOSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4/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/h2-11,14,16,22,30H,1,12-13,15,25H2.
What are the key properties of 1-[3-[5-[amino(hydroxy)methyl]-4-(4-phenoxyphenoxy)pyrimidin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-[5-[amino(hydroxy)methyl]-4-(4-phenoxyphenoxy)pyrimidin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 432.48 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[amino(hydroxy)methyl]-4-(4-phenoxyphenoxy)pyrimidin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 123985802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).