2-[4-(diethylaminooxy)phenoxy]-4-(4-methoxyphenoxy)-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine

C26H33N5O4 — CID 58243063

IUPAC2-[4-(diethylaminooxy)phenoxy]-4-(4-methoxyphenoxy)-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine
SMILESCCN(CC)Oc1ccc(Oc2ncc(NC[C@@H]3CCCN3)c(Oc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C26H33N5O4/c1-4-31(5-2)35-23-14-12-22(13-15-23)34-26-29-18-24(28-17-19-7-6-16-27-19)25(30-26)33-21-10-8-20(32-3)9-11-21/h8-15,18-19,27-28H,4-7,16-17H2,1-3H3/t19-/m0/s1
InChIKeySNCFZSFTQPNAKR-IBGZPJMESA-N
MW479.58 g/mol
LogP4.87
Rot. Bonds12

About 2-[4-(diethylaminooxy)phenoxy]-4-(4-methoxyphenoxy)-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine

2-[4-(diethylaminooxy)phenoxy]-4-(4-methoxyphenoxy)-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine (PubChem CID 58243063) has the molecular formula C26H33N5O4 and a molecular weight of 479.58 g/mol. Its IUPAC name is 2-[4-(diethylaminooxy)phenoxy]-4-(4-methoxyphenoxy)-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine.

Molecular Properties

Compound Name2-[4-(diethylaminooxy)phenoxy]-4-(4-methoxyphenoxy)-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine
PubChem CID58243063
Molecular FormulaC26H33N5O4
Molecular Weight479.58 g/mol
Exact Mass479.25
IUPAC Name2-[4-(diethylaminooxy)phenoxy]-4-(4-methoxyphenoxy)-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine
SMILESCCN(CC)Oc1ccc(Oc2ncc(NC[C@@H]3CCCN3)c(Oc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C26H33N5O4/c1-4-31(5-2)35-23-14-12-22(13-15-23)34-26-29-18-24(28-17-19-7-6-16-27-19)25(30-26)33-21-10-8-20(32-3)9-11-21/h8-15,18-19,27-28H,4-7,16-17H2,1-3H3/t19-/m0/s1
InChIKeySNCFZSFTQPNAKR-IBGZPJMESA-N
XLogP4.87
TPSA90.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-methoxyphenoxy)-2-pyridin-3-yl-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine
CID 51353554
4-(4-methoxyphenoxy)-2-naphthalen-2-yl-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine
CID 52939968
2,4-bis(4-methoxyphenoxy)-N-(pyrrolidin-2-ylmethyl)aniline
CID 66984484
4-(4-aminophenoxy)-2-pyridin-3-yl-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine
CID 52938594
4-(4-aminophenoxy)-2-(5-fluoro-3-pyridinyl)-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine
CID 58247390
tert-butyl (2S)-2-[[[2-[4-(diethylcarbamoyl)phenoxy]-4-(4-methoxyphenoxy)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 67167390
4-(2-methoxyphenoxy)-2-pyridin-3-yl-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine
CID 52938467
2-fluoro-5-methoxy-N-(pyrrolidin-2-ylmethyl)aniline
CID 106638811
5-bromo-4-methoxy-2-(pyrrolidin-2-ylmethoxy)pyrimidine
CID 106999581
5-[6-(4-methoxyphenoxy)-5-[[(2S)-pyrrolidin-2-yl]methylamino]pyrazin-2-yl]pyridine-3-carbonitrile
CID 52920361
4-(4-methoxyphenoxy)-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 119974273
1,1-bis(4-methoxyphenyl)-2-[(2R)-pyrrolidin-2-yl]ethanol
CID 143526541

Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethylaminooxy)phenoxy]-4-(4-methoxyphenoxy)-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine?
The IUPAC name of 2-[4-(diethylaminooxy)phenoxy]-4-(4-methoxyphenoxy)-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine (CID 58243063) is 2-[4-(diethylaminooxy)phenoxy]-4-(4-methoxyphenoxy)-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine.
What is the SMILES notation for 2-[4-(diethylaminooxy)phenoxy]-4-(4-methoxyphenoxy)-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine?
The canonical SMILES for 2-[4-(diethylaminooxy)phenoxy]-4-(4-methoxyphenoxy)-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine is CCN(CC)Oc1ccc(Oc2ncc(NC[C@@H]3CCCN3)c(Oc3ccc(OC)cc3)n2)cc1.
What is the InChIKey of 2-[4-(diethylaminooxy)phenoxy]-4-(4-methoxyphenoxy)-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine?
The InChIKey is SNCFZSFTQPNAKR-IBGZPJMESA-N. The full InChI is InChI=1S/C26H33N5O4/c1-4-31(5-2)35-23-14-12-22(13-15-23)34-26-29-18-24(28-17-19-7-6-16-27-19)25(30-26)33-21-10-8-20(32-3)9-11-21/h8-15,18-19,27-28H,4-7,16-17H2,1-3H3/t19-/m0/s1.
What are the key properties of 2-[4-(diethylaminooxy)phenoxy]-4-(4-methoxyphenoxy)-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine?
2-[4-(diethylaminooxy)phenoxy]-4-(4-methoxyphenoxy)-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine has a molecular weight of 479.58 g/mol, XLogP of 4.87, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethylaminooxy)phenoxy]-4-(4-methoxyphenoxy)-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine is sourced from PubChem (CID 58243063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).